[ CAS No. 712-74-3 ] {[proInfo.proName]}

Name: 712-74-3|Benzene-1,2,4,5-tetracarbonitrile|97%
Brand: Ambeed
SKU: A829089
Price: 7.0 USD
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Inaccessible (Haz class 6.1), International	USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic	USD 100+
Accessible (Haz class 3, 4, 5 or 8), International	USD 200+

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3d Animation Molecule Structure of 712-74-3

Structure of 712-74-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 712-74-3 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 712-74-3 ]

SDS Specification

Alternatived Products of [ 712-74-3 ]

Product Details of [ 712-74-3 ]

CAS No. :	712-74-3	MDL No. :	MFCD00043481
Formula :	C₁₀H₂N₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FAAXSAZENACQBT-UHFFFAOYSA-N
M.W :	178.15	Pubchem ID :	12838
Synonyms :

Calculated chemistry of [ 712-74-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.3
TPSA :	95.16 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	0.8
Log Po/w (WLOGP) :	1.17
Log Po/w (MLOGP) :	-0.51
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	3.06 mg/ml ; 0.0172 mol/l
Class :	Very soluble
Log S (Ali) :	-2.38
Solubility :	0.743 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.324 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Safety of [ 712-74-3 ]

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311	UN#:	3439
Hazard Statements:	H300-H311-H331	Packing Group:	Ⅱ
GHS Pictogram:

Application In Synthesis of [ 712-74-3 ]

* 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 [ 712-74-3 ]
Downstream synthetic route of [ 712-74-3 ]

[ 712-74-3 ] Synthesis Path-Upstream 1~6

1
[ 6183-35-3 ]
[ 712-74-3 ]

Reference： [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 213, p. 31 - 42
[2] Journal of Organic Chemistry, 1992, vol. 57, # 11, p. 3051 - 3057
[3] Journal of Organic Chemistry, 1959, vol. 24, p. 26
[4] Tetrahedron, 1963, vol. 19, p. 161,166
[5] Patent: CN105016939, 2017, B, . Location in patent: Paragraph 0134; 0140-0141
[6] Patent: CN105001032, 2018, B, . Location in patent: Paragraph 0135; 0136; 0137; 0142; 0143
[7] Patent: CN105016940, 2018, B, . Location in patent: Paragraph 0132; 0133; 0134; 0140

2
[ 557-21-1 ]
[ 636-28-2 ]
[ 712-74-3 ]

Reference： [1] Synlett, 2008, # 15, p. 2287 - 2290

3
[ 557-21-1 ]
[ 86938-64-9 ]
[ 712-74-3 ]

Reference： [1] Synlett, 2008, # 15, p. 2287 - 2290

4
[ 89-05-4 ]
[ 712-74-3 ]

Reference： [1] Journal of Organic Chemistry, 1992, vol. 57, # 11, p. 3051 - 3057
[2] Patent: CN105016939, 2017, B,
[3] Patent: CN105001032, 2018, B,

5
[ 89-32-7 ]
[ 712-74-3 ]

Reference： [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 213, p. 31 - 42

6
[ 2550-73-4 ]
[ 712-74-3 ]

Reference： [1] Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 213, p. 31 - 42

[ 712-74-3 ] Synthesis Path-Downstream 1~42

1
[ 6183-35-3 ]
[ 712-74-3 ]

Yield	Reaction Conditions	Operation in experiment
72%	With thionyl chloride In N,N-dimethyl-formamide for 16h; Ambient temperature;
40%	With thionyl chloride In N,N-dimethyl-formamide at 60℃; for 7h;
	With thionyl chloride; N,N-dimethyl-formamide

	at 340℃; for 1h;	Nitrile product preparation examples General procedure: Continued amide intermediate preparation examples. The reaction vessel (when the amide intermediate is boiled at atmospheric pressure, etc.) At or below the reaction temperature TB) or to keep the reactor in an open state (when the boiling point of the amide intermediate at atmospheric pressure is higher than the reaction temperature TB described below), stirring (600 r / min) The reaction temperature is changed to TB, After maintaining TD hours at the reaction temperature TB, the reaction vessel was closed and connected to a vacuum chestnut, So that the vacuum inside the reactor to 20-50mbar (according to the different types of nitrile and the corresponding adjustment) With distillate as a nitrile product. Calculate the yield of the nitrile product and sample the NMR spectrum and elemental analysis, To characterize the obtained nitrile product. The specific reaction conditions and characterization are shown in Tables A-5, A-6, A-7 and A-8. These characterization results show that the obtained nitrile product has a very high purity (99% or more)
	With phosphorus pentoxide for 1h; Heating;	Nitrile Product Preparation Example General procedure: Following the amide intermediate preparation example. The reaction vessel is closed (when the amide intermediate has a boiling point at normal pressure equal to or lower than the reaction temperature TB described below)Or keeping the reactor open (when the amide intermediate boiling point is higher than the reaction temperature TB described below),The stirring (600 r/min) is continued, the reaction temperature is changed to TB. After the reaction temperature TB is maintained for TD hours, the reaction vessel is closed and the vacuum pump is connected so that the degree of vacuum in the reaction vessel reaches 20-50 mbar (according to the type of nitrile product Differently adjusted accordingly) with distillate as nitrile product. The yield of the nitrile product was calculated and sampled for nuclear magnetic proteomics and elemental analysis to characterize the nitrile product obtained. Specific reaction conditions and characterization results are shown in Table A-5 and A-6 below.A-7 and A-8. These characterization results show that the nitrile product obtained has an extremely high purity (above 99%). In these nitrile product preparation examples, 10 g of phosphorous pentoxide may be added as a catalyst to the reaction vessel at a time, optionally at the beginning of the reaction.
	With phosphorus pentoxide at 350℃; for 1h;	Nitrile Product Preparation Example General procedure: Following the amide intermediate preparation example. The reaction vessel is closed (when the amide intermediate has a boiling point at atmospheric pressure, etc.At or below the reaction temperature TB described below) or keeping the reactor open (when the amide intermediate has a boiling point higher than the reaction temperature TB described below at normal pressure), stirring is continued (600 r/min). The reaction temperature was changed to TB. After TD hours at the reaction temperature TB, the reaction vessel was closed and connected to a vacuum pump so that the degree of vacuum in the reaction vessel reached 20-50 mbar (according to the type of nitrile product and corresponding adjustment) to distill off the reaction vessel. The product is a nitrile product. The yield of the nitrile product was calculated and sampled for nuclear magnetic proteomics and elemental analysis to characterize the nitrile product obtained. Specific reaction conditions and characterization results are shown in Tables A-5, A-6, A-7 and A-8 below. These characterization results show that the nitrile product obtained has an extremely high purity (above 99%). In these nitrile product preparation examples, 10 g of phosphorous pentoxide may be added as a catalyst to the reaction vessel at a time, optionally at the beginning of the reaction.

Reference： [1]Dulog, Lothar; Gittinger, Andreas [Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1992, vol. 213, p. 31 - 42]
[2]Mella, M.; Fasani, E.; Albini, A. [Journal of Organic Chemistry, 1992, vol. 57, # 11, p. 3051 - 3057]
[3]Lawton; McRitchie [Journal of Organic Chemistry, 1959, vol. 24, p. 26] Bailey et al. [Tetrahedron, 1963, vol. 19, p. 161,166]
[4]Current Patent Assignee: CHINA PETROCHEMICAL CORPORATION - CN105016939, 2017, B Location in patent: Paragraph 0134; 0140-0141
[5]Current Patent Assignee: CHINA PETROCHEMICAL CORPORATION - CN105001032, 2018, B Location in patent: Paragraph 0135; 0136; 0137; 0142; 0143
[6]Current Patent Assignee: CHINA PETROCHEMICAL CORPORATION - CN105016940, 2018, B Location in patent: Paragraph 0132; 0133; 0134; 0140

2
[ 177-10-6 ]
[ 712-74-3 ]
[ 6946-90-3 ]
[ 139071-41-3 ]

Yield	Reaction Conditions	Operation in experiment
69%	With water In acetonitrile for 2h; Irradiation;
	With water In acetonitrile Irradiation; also in the presence of n-dodecylmarcaptan or MeOH;

Reference： [1]Mella, Mariella; Freccero, Mauro; Albini, Angelo [Journal of Organic Chemistry, 1994, vol. 59, # 5, p. 1047 - 1052]
[2]Mella, Mariella; Freccero, Mauro; Albini, Angelo [Journal of Organic Chemistry, 1994, vol. 59, # 5, p. 1047 - 1052]

3
[ 1217-45-4 ]
[ 712-74-3 ]
[ 770-09-2 ]
[ 56888-48-3 ]
[ 123621-31-8 ]

Reference： [1]Journal of the American Chemical Society,1989,vol. 111,p. 8973 - 8975

4
[ 15546-75-5 ]
[ 712-74-3 ]
[ 102964-35-2 ]

Reference： [1]Journal of Heterocyclic Chemistry,1989,vol. 26,p. 435 - 438

5
[ 1889-67-4 ]
[ 712-74-3 ]
[ 935-67-1 ]
5-(1-methyl-1-phenylethyl)benzene-1,2,4-tricarbonitrile [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
1: 50% 2: 87%	In methanol; acetonitrile for 4h; Irradiation;

Reference： [1]Bardi, Luca; Fasani, Elisa; Albini, Angelo [Journal of the Chemical Society. Perkin transactions I, 1994, # 5, p. 545 - 550]

6
[ 6135-54-2 ]
[ 712-74-3 ]
[ 542-59-6 ]
[ 132381-82-9 ]

Yield	Reaction Conditions	Operation in experiment
90%	In acetonitrile for 0.666667h; Irradiation;

Reference： [1]Mella, Mariella; Fagnoni, Maurizio; Albini, Angelo [Journal of Organic Chemistry, 1994, vol. 59, # 19, p. 5614 - 5622]

7
[ 4352-95-8 ]
[ 712-74-3 ]
[ 542-59-6 ]
[ 140667-03-4 ]

Yield	Reaction Conditions	Operation in experiment
90%	In acetonitrile for 1h; Irradiation;

Reference： [1]Mella, Mariella; Fagnoni, Maurizio; Albini, Angelo [Journal of Organic Chemistry, 1994, vol. 59, # 19, p. 5614 - 5622]

8
[ 712-74-3 ]
[ 15897-81-1 ]
5-Adamantan-2-yl-benzene-1,2,4-tricarbonitrile [ No CAS ]

Reference： [1]Tetrahedron Letters,1994,vol. 35,p. 9275 - 9278

9
[ 770-71-8 ]
[ 712-74-3 ]
5-(adamantan-1-yl)benzene-1,2,4-tricarbonitrile [ No CAS ]
<1-<3-(2,4,5-tricyanophenyl)adamantyl>>methanol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 1413 - 1420
[2]Journal of Organic Chemistry,1996,vol. 61,p. 1413 - 1420

10
[ 770-71-8 ]
[ 712-74-3 ]
[ 712-74-3 ]
Adamantan-1-yl-methanol [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1996,vol. 61,p. 1413 - 1420

11
[ 712-74-3 ]
[ 33574-14-0 ]
[ 954-16-5 ]
5-(2-Benzoyl-3,5-dimethyl-benzyl)-benzene-1,2,4-tricarbonitrile [ No CAS ]

Reference： [1]Tetrahedron Letters,1996,vol. 37,p. 5547 - 5550

12
[ 712-74-3 ]
[ 1835-65-0 ]
chloro-[1,2,3,4,8,9,10,11,15,16,17,18-dodecafluoro-7,12:14,19-diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato-(2)-κN²²,κN²³,κN²⁴]-boron(III) [ No CAS ]
C₄₂H₂B₂Cl₂F₁₆N₁₂ [ No CAS ]
C₄₂H₂B₂Cl₂F₁₆N₁₂ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2002,vol. 41,p. 2565 - 2568

13
[ 712-74-3 ]
[ 1835-65-0 ]
chloro-[1,2,3,4,8,9,10,11,15,16,17,18-dodecafluoro-7,12:14,19-diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato-(2)-κN²²,κN²³,κN²⁴]-boron(III) [ No CAS ]
C₄₂H₂B₂Cl₂F₁₆N₁₂ [ No CAS ]
C₄₂H₂B₂Cl₂F₁₆N₁₂ [ No CAS ]
C₆₀H₄B₃Cl₃F₂₀N₁₈ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2002,vol. 41,p. 2561 - 2565

14
[ 712-74-3 ]
[ 1835-65-0 ]
[ 108-95-2 ]
phenoxy-[1,2,3,4,8,9,10,11,15,16,17,18-dodecafluoro-7,12:14,19-diimino-21,5-nitrilo-5H-tribenzo[c,h,m][1,6,11]triazacyclopentadecinato-(2)-κN²²,κN²³,κN²⁴]-boron(III) [ No CAS ]
C₅₄H₁₂B₂F₁₆N₁₂O₂ [ No CAS ]
C₅₄H₁₂B₂F₁₆N₁₂O₂ [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2002,vol. 41,p. 2561 - 2565

15
[ 712-74-3 ]
[ 1835-65-0 ]
C₄₂H₂B₂Cl₂F₁₆N₁₂ [ No CAS ]

Reference： [1]Chemical Communications,2005,p. 2113 - 2115

16
[ 98-54-4 ]
[ 712-74-3 ]
[ 69518-17-8 ]
4-tert-butylphenoxy-(2, 9, 16-triiodosubphthalocyaninato)boron(III) [ No CAS ]
4-tert-butylphenoxy-(2, 9, 17-triiodosubphthalocyaninato)boron(III) [ No CAS ]