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Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
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CAS No. : | 696-40-2 |
Formula : | C7H8IN |
M.W : | 233.05 |
MDL No. : | MFCD00192227 |
Boiling Point : | No data available |
InChI Key : | LQLOGZQVKUNBRX-UHFFFAOYSA-N |
Pubchem ID : | 97012 |
GHS Pictogram: | ![]() |
Signal Word: | Danger |
Hazard Statements: | H314 |
Precautionary Statements: | P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405 |
Class: | 8 |
UN#: | 2735 |
Packing Group: | Ⅲ |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; for 16h;Heating / reflux; | [0247] 3-Iodobenzylguanidine (3.9). To a solution containing 168 mg (721 mumol) of 3.8 in 1 mL of methanol was added 90.1 mg (726 mumol) of 3.7. The reaction solution was refluxed for 16 h and then concentrated under reduced pressure to give 3.9 as a viscous yellow gum: yield 258 mg. HPLC analysis was preformed using a nucleosil C18 reversed-phase column. A retention time of 24.54 min was generated when the column was eluted with 80% H2O (0.01 M NaH2PO4): 20% CH3CN at a flow rate of 2.0 mL/min and lambda=231 nm. 1H NMR (MeOH, 200 MHz): delta 4.22 (s, 2H), 6.99 (t, 1H), 7.22 (d, 1H), 7.49 (d, 1H), 7.56 (s, 1H). 13C NMR (MeOH, 50.3 MHz): delta 48.95, 99.31, 131.64, 135.72, 141.05, 141.93, 144.30, 162.65. IR (thin film): 3407, 3192, 1653, 1115 cm-1. MS (ESMS, methanol), m/z 276.1 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With triethylamine; In dichloromethane; at 20℃; for 4.5h; | In a 100 rnL round-bottom flask with magnetic stirrer and balloon (for pressure equalization and exclusion of moisture), a solution of di-tert-buty dicarbonate (0.72 g, 3.3 mmol, 1.2 equiv.) in CH2Cl2 (5 mL) was added all at once at room temperature to a solution of 3-iodobenzylamine (641 mg, 2.75 mmol) and triethylamine (0.57 mL, 4.1 mmol, 1.5 equiv.) in CH2Cl2 (10 mL). The mixture was stirred at room temperature for 4.5 h. TLC after 3.5 h (SiO2, EtOAc/hexane/Et3N 22:78:5) indicated complete conversion of the amine (Rf approx. 0.05), whereas a strongly UV-active impurity (R{ approx. 0.65) remained unchanged, and the product was detected at R{ approx. 0.55. With EtOAc/hexane 1:9 as eluent, product and impurity exhibit R{ values of approx. 0.2 and 0.4, respectively. The reaction mixture was evaporated, and the residue was chromato graphed on SiO2 (26 x 3.8 cm, EtOAc/hexane 6:94 until the nonpolar impurity was completely eluted, then 1:4). Evaporation and drying (40 C/oil pump) furnished 820 mg (89%) of a colorless solid. Mp 53.5-54.5 0C. MS (EI) m/z 333 (M+, 0.2%), 277 (33%), 276 (38%), 232 (6.4%), 217 (11%), 150 (5.4%), 106 (19%), 59 (26%), 57 (100%). |
88% | In dichloromethane; at 20℃; for 12h; | To a stirred solution containing 1 mL (7.5 MMOL) of 3-iodobenzylamine and 15 mL of DICHLOROMETHANE was added 1.7 g (7.87 MMOL) of di-tert-butyl dicarbonate. The reaction mixture was allowed to stir at room temperature for 12 h, then diluted with ether and washed successively with water, 10% aqueous NAOH, 10% aqueous HCI, and brine, and dried over MGS04. The solvents were removed under reduced pressure to give the title compound as a white solid (2.20g, 88%). 1H NMR (300 MHz, CDCI3) 95 1. 45 (s, 9H), 4.26 (d, 2H, J = 6.0 Hz), 4.83 (brs, 1H), 7.05 (dd, 1H, J = 7.5 and 7.5 Hz), 7.24 (d, 1H, J = 7.5 Hz), 7.58 (d, 1 H, J = 7.5 Hz), and 7.62 (s, 1 H). |
With triethylamine; In dichloromethane; at 20℃; for 4.5h; | Example 25 tert-Butyl [3-[5-[(2(S)-Azetidinyl)methoxy]-3-pyridyl]benzyl]carbamate RRN 394 tert-Butyl 3-Iodobenzylcarbamate [1332] di-tert-butyl dicarbonate (0.72 g, 3.3 mmol, 1.2 equiv.) in CH2Cl2 (5 mL) was added all at once at room temperature to a solution of 3-iodobenzylamine (641 mg, 2.75 mmol) and triethylamine (0.57 mL, 4.1 mmol, 1.5 equiv.) in CH2Cl2 (10 mL). The mixture was stirred at room temperature for 4.5 h. TLC after 3.5 h (SiO2, EtOAc/hexane/Et3N 22:78:5) indicated complete conversion of the amine (Rf approx. 0.05), whereas a strongly UV-active impurity (Rf approx. 0.65) remained unchanged, and the product was detected at Rf approx. 0.55. With EtOAc/hexane 1:9 as eluent, product and impurity exhibit Rf values of approx. 0.2 and 0.4, respectively. The reaction mixture was evaporated, and the residue was chromatographed on SiO2 (26×3.8 cm, EtOAc/ hexane 6:94 until the nonpolar impurity was completely eluted, then 1:4). Evaporation and drying (40 C./oil pump) furnished 820 mg (89%) of a colorless solid. Mp 53.5-54.5 C. MS (EI) m/z 333 (M+, 0.2%), 277 (33%), 276 (38%), 232 (6.4%), 217 (11%), 150 (5.4%), 106 (19%), 59 (26%), 57 (100%). |
Tags: 696-40-2 synthesis path| 696-40-2 SDS| 696-40-2 COA| 696-40-2 purity| 696-40-2 application| 696-40-2 NMR| 696-40-2 COA| 696-40-2 structure
A306891 [3718-88-5]
3-Iodobenzylamine hydrochloride
Similarity: 0.96
A616793 [59528-27-7]
(4-Iodophenyl)methanamine hydrochloride
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A521596 [90389-93-8]
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A681073 [1261454-01-6]
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A306891 [3718-88-5]
3-Iodobenzylamine hydrochloride
Similarity: 0.96
A616793 [59528-27-7]
(4-Iodophenyl)methanamine hydrochloride
Similarity: 0.92
A681073 [1261454-01-6]
1-(Aminomethyl)-3-iodonaphthalene
Similarity: 0.89
A681073 [1261454-01-6]
1-(Aminomethyl)-3-iodonaphthalene
Similarity: 0.89
A306891 [3718-88-5]
3-Iodobenzylamine hydrochloride
Similarity: 0.96
A616793 [59528-27-7]
(4-Iodophenyl)methanamine hydrochloride
Similarity: 0.92
A681073 [1261454-01-6]
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A766443 [1261806-16-9]
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Precautionary Statements-General | |
Code | Phrase |
P101 | If medical advice is needed,have product container or label at hand. |
P102 | Keep out of reach of children. |
P103 | Read label before use |
Prevention | |
Code | Phrase |
P201 | Obtain special instructions before use. |
P202 | Do not handle until all safety precautions have been read and understood. |
P210 | Keep away from heat/sparks/open flames/hot surfaces. - No smoking. |
P211 | Do not spray on an open flame or other ignition source. |
P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
P235 | Keep cool |
P240 | Ground/bond container and receiving equipment. |
P241 | Use explosion-proof electrical/ventilating/lighting/equipment. |
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P243 | Take precautionary measures against static discharge. |
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P260 | Do not breathe dust/fume/gas/mist/vapours/spray. |
P261 | Avoid breathing dust/fume/gas/mist/vapours/spray. |
P262 | Do not get in eyes, on skin, or on clothing. |
P263 | Avoid contact during pregnancy/while nursing. |
P264 | Wash hands thoroughly after handling. |
P265 | Wash skin thouroughly after handling. |
P270 | Do not eat, drink or smoke when using this product. |
P271 | Use only outdoors or in a well-ventilated area. |
P272 | Contaminated work clothing should not be allowed out of the workplace. |
P273 | Avoid release to the environment. |
P280 | Wear protective gloves/protective clothing/eye protection/face protection. |
P281 | Use personal protective equipment as required. |
P282 | Wear cold insulating gloves/face shield/eye protection. |
P283 | Wear fire/flame resistant/retardant clothing. |
P284 | Wear respiratory protection. |
P285 | In case of inadequate ventilation wear respiratory protection. |
P231 + P232 | Handle under inert gas. Protect from moisture. |
P235 + P410 | Keep cool. Protect from sunlight. |
Response | |
Code | Phrase |
P301 | IF SWALLOWED: |
P304 | IF INHALED: |
P305 | IF IN EYES: |
P306 | IF ON CLOTHING: |
P307 | IF exposed: |
P308 | IF exposed or concerned: |
P309 | IF exposed or if you feel unwell: |
P310 | Immediately call a POISON CENTER or doctor/physician. |
P311 | Call a POISON CENTER or doctor/physician. |
P312 | Call a POISON CENTER or doctor/physician if you feel unwell. |
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P320 | |
P302 + P352 | IF ON SKIN: wash with plenty of soap and water. |
P321 | |
P322 | |
P330 | Rinse mouth. |
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P332 | IF SKIN irritation occurs: |
P333 | If skin irritation or rash occurs: |
P334 | Immerse in cool water/wrap n wet bandages. |
P335 | Brush off loose particles from skin. |
P336 | Thaw frosted parts with lukewarm water. Do not rub affected area. |
P337 | If eye irritation persists: |
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P362 | Take off contaminated clothing and wash before reuse. |
P363 | Wash contaminated clothing before reuse. |
P370 | In case of fire: |
P371 | In case of major fire and large quantities: |
P372 | Explosion risk in case of fire. |
P373 | DO NOT fight fire when fire reaches explosives. |
P374 | Fight fire with normal precautions from a reasonable distance. |
P376 | Stop leak if safe to do so. Oxidising gases (section 2.4) 1 |
P377 | Leaking gas fire: Do not extinguish, unless leak can be stopped safely. |
P378 | |
P380 | Evacuate area. |
P381 | Eliminate all ignition sources if safe to do so. |
P390 | Absorb spillage to prevent material damage. |
P391 | Collect spillage. Hazardous to the aquatic environment |
P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
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. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
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. |
P308 + P313 | IF exposed or concerned: Get medical advice/attention. |
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: |
P370 + P380 | In case of fire: Evacuate area. |
P370 + P380 + P375 | In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. |
P371 + P380 + P375 | In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion. |
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H222 | Extremely flammable aerosol |
H223 | Flammable aerosol |
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H228 | Flammable solid |
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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 |
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H271 | May cause fire or explosion; strong oxidizer |
H272 | May intensify fire; oxidizer |
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H281 | Contains refrigerated gas; may cause cryogenic burns or injury |
H290 | May be corrosive to metals |
Health hazards | |
Code | Phrase |
H300 | Fatal if swallowed |
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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 |
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