[ CAS No. 68965-44-6 ] {[proInfo.proName]}

Name: 68965-44-6|Benzyl(difluoromethyl)sulfane|97%
Brand: Ambeed
SKU: A1108240
Rating: 94 (27 reviews)

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3d Animation Molecule Structure of 68965-44-6

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Quality Control of [ 68965-44-6 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 68965-44-6 ]

SDS Specification

Alternatived Products of [ 68965-44-6 ]

Product Details of [ 68965-44-6 ]

CAS No. :	68965-44-6	MDL No. :	MFCD11505508
Formula :	C₈H₈F₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QMOWRNGLGDZHAF-UHFFFAOYSA-N
M.W :	174.21	Pubchem ID :	11557371
Synonyms :

Calculated chemistry of [ 68965-44-6 ] Expand+

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.91
TPSA :	25.3 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.32
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.26
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	3.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.106 mg/ml ; 0.000606 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0517 mg/ml ; 0.000297 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.0532 mg/ml ; 0.000305 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Safety of [ 68965-44-6 ]

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P240-P241-P242-P243-P261-P264-P271-P280-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1993
Hazard Statements:	H225-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

Application In Synthesis of [ 68965-44-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 68965-44-6 ]
Downstream synthetic route of [ 68965-44-6 ]

[ 68965-44-6 ] Synthesis Path-Upstream 1~1

1
[ 68965-44-6 ]
[ 1074-82-4 ]
[ 3481-09-2 ]

Reference： [1] Organic Process Research and Development, 2017, vol. 21, # 9, p. 1383 - 1387

[ 68965-44-6 ] Synthesis Path-Downstream 1~9

1
[ 75-45-6 ]
[ 538-28-3 ]
[ 68965-44-6 ]

Reference： [1]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 8
[2]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 8-9
[3]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 10
[4]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 8-11
[5]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 9
[6]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 11
[7]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 10
[8]Patent: JP2005/112810,2005,A .Location in patent: Page/Page column 9-10

2
[ 115262-00-5 ]
[ 100-53-8 ]
[ 68965-44-6 ]

Yield	Reaction Conditions	Operation in experiment
72%	With potassium hydroxide In water; toluene at 50℃; for 4h; Inert atmosphere; Sealed tube;	General procedures: Under a N2 atmosphere, compounds S1,S3, or S5 (1.0 mmol), KOH (0.8 mL, 25 wt%, ca. 4.5 mmol) were added into a pressure tube at room temperature (rt). The reactant mixture was cooled to -78 oC, then TMSCF2Cl (395 mg, 2.5 mmol) in toluene (2.0 mL) was added. The tube was sealed? and heated at 50 oC for 4 h (NOTE: The reaction conditions were not optimized). After being cooled to rt, the reaction mixture was quenched by adding water (5 ml), and extracted wiyh Et2O (3 x 15 mL). The organic layers were dried over anhydrous MgSO4, concentrated in vacuo, and purified by column chromatography (silica gel; petroleum ether/ethyl acetate) to afford the desired products S2, S4, S6, or S7 (see Table S-1). All the characterization data were in consistence with the previous report [1].

Reference： [1]Wang, Fei; Li, Lingchun; Ni, Chuanfa; Hu, Jinbo [Beilstein Journal of Organic Chemistry, 2014, vol. 10, p. 344 - 351]

3
[ 68965-44-6 ]
[ 1074-82-4 ]
[ 3481-09-2 ]
2-((difluoromethyl)thio)isoindoline-1,3-dione [ No CAS ]

Reference： [1]Organic Process Research and Development,2017,vol. 21,p. 1383 - 1387

4
[ 68965-44-6 ]
[ 618-41-7 ]
S-(difluoromethyl) benzenesulfonothioate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
66%	Stage #1: [(difluoromethyl)thio]methylbenzene With chlorine In chloroform at -10℃; for 1h; Stage #2: Benzenesulfinic acid In chloroform at -10 - 20℃;	2 Method Two: A three-necked flask was charged with 98 mL of Cl 2 /CHCl 3 solution (1.232 mol/L, 120 mmol). The flask was placed in a cold bath at -10° C., and the difluoromethyl-substituted benzyl mercaptan obtained in Example 1 was added (20.9). g, 120 mmol), reaction 1 h (monitored using 19F NMR). Phenylsulfinic acid (17.1 g, 120 mmol) was rapidly added at -10°C in a cold bath and then warmed to room temperature for reaction. The reaction mixture was filtered, desolventized under reduced pressure, and purified by flash silica gel column chromatography to give 17.8 g of a yellow oily liquid. The yield was 66%. The purity of the hydrogen spectrum was greater than 98%.

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN107540586, 2018, A Location in patent: Paragraph 0060-0062; 0064

5
[ 89520-70-7 ]
[ 68965-44-6 ]
C₇H₅BrF₂O₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
72%	Stage #1: [(difluoromethyl)thio]methylbenzene With chlorine In chloroform at -10℃; for 1h; Stage #2: sodium 3-bromobenzenesulfinate In chloroform at -10 - 20℃; for 10h;	5 Example 5 3-Bromothiodifluoromethyl aryl sulfonate A 50 mL tube was filled with 16.3 mL of Cl 2 /CHCl 3 solution (1.232 mol/L, 20 mmol). The flask was stirred in a cold bath at -10° C., and difluoromethyl-substituted benzylthiol 2 (3.48 g, 20 mmol) was added to the reaction. 1h (monitored using 19F NMR). Sodium 3-bromophenylsulfinate (20 mmol) was rapidly added in a cold bath at -10°C and then allowed to warm to room temperature for 10 h. The reaction solution was filtered, desolventized under reduced pressure, and purified by flash silica gel column chromatography to give 4.34 g of the corresponding product in a yield of 72%. The purity of the hydrogen spectrum was greater than 98%.

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN107540586, 2018, A Location in patent: Paragraph 0079-0081

6
[ 68965-44-6 ]
[ 15946-36-8 ]
C₇H₅ClF₂O₂S₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%		A 50 mL tube was filled with 16.3 mL of Cl 2 /CHCl 3 solution (1.232 mol/L, 20 mmol). The flask was stirred in a cold bath at -10 C., and difluoromethyl-substituted benzylthiol 2 (3.48 g, 20 mmol) was added to the reaction. 1h (monitored using 19F NMR). Under a cold bath at -10C, <strong>[15946-36-8]sodium 2-chlorophenylsulfinate</strong> (20 mmol) was quickly added and then allowed to warm to room temperature for 10 h. The reaction solution was filtered, desolventized under reduced pressure, and purified by silica gel column chromatography to obtain 3.66 g of the corresponding product in a yield of 71%. The purity of the hydrogen spectrum was greater than 98%.

Reference： [1]Patent: CN107540586,2018,A .Location in patent: Paragraph 0091-0093

7
[ 68965-44-6 ]
[ 15959-31-6 ]
S-(difluoromethyl) 4-nitrobenzenesulfonothioate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	Stage #1: [(difluoromethyl)thio]methylbenzene With chlorine In chloroform at -10℃; for 1h; Stage #2: sodium 4-nitrobenzenesulfinate In chloroform at -10 - 20℃; for 10h;	12 Example 12 4-Nitrothiodifluoromethyl aryl sulfonate A 50 mL tube was filled with 16.3 mL of Cl 2 /CHCl 3 solution (1.232 mol/L, 20 mmol). The flask was stirred in a cold bath at -10° C., and difluoromethyl-substituted benzylthiol 2 (3.48 g, 20 mmol) was added to the reaction. 1h (monitored using 19F NMR). Under a cold bath at -10°C, sodium 4-nitrophenylsulfinate (20 mmol) was quickly added and then allowed to warm to room temperature for 10 h. The reaction solution was filtered, desolventized under reduced pressure, and purified by flash silica gel column chromatography to obtain 3.17 g of the corresponding product in a yield of 59%. The purity of the hydrogen spectrum was more than 98%.

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN107540586, 2018, A Location in patent: Paragraph 0107-0109

8
[ 68965-44-6 ]
[ 38945-01-6 ]
thiodifluorothiophene-2-sulfonic acid ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
60%		A 50 mL tube was filled with 16.3 mL of Cl 2 /CHCl 3 solution (1.232 mol/L, 20 mmol). The flask was stirred in a cold bath at -10 C., and difluoromethyl-substituted benzylthiol 2 (3.48 g, 20 mmol) was added to the reaction. 1h (monitored using 19F NMR). Sodium thiophene-2-sulfinate (20 mmol) was quickly added in a cold bath at -10C and then allowed to warm to room temperature for 10 h. The reaction solution was filtered, desolventized under reduced pressure, and purified by silica gel column chromatography to obtain the corresponding product (2.75 g, yield 60%). The purity of the hydrogen spectrum was greater than 98%.

Reference： [1]Patent: CN107540586,2018,A .Location in patent: Paragraph 0115-0117

9
[ 68965-44-6 ]
[ 24367-66-6 ]
thiodifluoromethylpyridine-2-sulfonic acid ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
62%	Stage #1: [(difluoromethyl)thio]methylbenzene With chlorine In chloroform at -10℃; for 1h; Stage #2: 2-pyridinesulfinic acid sodium salt In chloroform at -10 - 20℃; for 10h;	15 Example 15 Thiodifluoromethylpyridine-2-sulfonic acid ester A 50 mL tube was filled with 16.3 mL of Cl 2 /CHCl 3 solution (1.232 mol/L, 20 mmol). The flask was stirred in a cold bath at -10° C., and difluoromethyl-substituted benzylthiol 2 (3.48 g, 20 mmol) was added to the reaction. 1h (monitored using 19F NMR). Under a cold bath at -10°C, sodium pyridine-2-sulfinate (20 mmol) was quickly added and then allowed to warm to room temperature for 10 h. The reaction solution was filtered, desolventized under reduced pressure, and rapidly purified by silica gel column chromatography to obtain 2.78 g of the corresponding product in a yield of 62%. The purity of the hydrogen spectrum was greater than 98%.

Reference： [1]Current Patent Assignee: CHINESE ACADEMY OF SCIENCES - CN107540586, 2018, A Location in patent: Paragraph 0119-0121

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Isomers

Technical Information

• Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Preparation of Alkylbenzene • Reactions of Benzene and Substituted Benzenes • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Sulfonation of Benzene • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • Vilsmeier-Haack Reaction

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Code	Phrase
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P320
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P321
P322
P330	Rinse mouth.
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P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
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P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
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P372	Explosion risk in case of fire.
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P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
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P378
P380	Evacuate area.
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P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
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P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P401
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 68965-44-6 ] {[proInfo.proName]}

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[ 68965-44-6 ] Synthesis Path-Upstream 1~1

[ 68965-44-6 ] Synthesis Path-Downstream 1~9

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