Bromobenzyl Cyanide

2-(4-BROMOPHENYL)ACETONITRILE · 4-BROMOBENZYL CYANIDE · PARA BROMO PHENYL ACETONITRILE · PBPAN · NSC 84174 · p-Bromobenzyl · 4-bromocyanide · ThebenzylbroMide

https://huagongshe.com/ko/chemical/22044

식별자 및 물리적 특성

CAS No.	16532-79-9
분자식	C8H6BrN
평균 분자량	196.04 g/mol
단동위원소 질량	194.96836 g/mol
SMILES	N#CC(Br)c1ccccc1
InChIKey	XUHFBOUSHUEAQZ-UHFFFAOYSA-N
PubChem CID	22044
ChEMBL	CHEMBL1085832
EC No.	227-348-8
DTXSID	DTXSID50871146

화학 및 물리적 성질

XLogP	2.5
극성 표면적	23.8
수소 결합 공여자 수	0
수소 결합 수용자 수	1
회전 가능 결합 수	1
무거운 원자 수	10
형식 전하	0
복잡도	141
냄새	ODOR OF SOURED FRUIT
밀도	1.539 @ 29 °C/4 °C1.49
Color/Form	YELLOWISH CRYSTALS FROM DILUTE ALCOHOL
용해도	SLIGHTLY SOL IN WATERFREELY SOL IN ALCOHOL, ETHER, ACETONE, CHLOROFORM, COMMON ORGANIC SOLVENTSSOL IN PHOSGENE, CHLOROPICRIN, BENZYL CYANIDE클로로포름(아껴서), 에틸아세테이트(아껴서)에 용해됨
끓는 점	242 °C @ 760 MM HG116-118°C 3mm
녹는점	77 °F29 °C47-49 °C (lit.)
증기 밀도	6.8 (AIR= 1)
후각 역치	LOWEST DETECTABLE LEVEL: 0.09 MG/CU M
증기압	0.00465 [mmHg]0.012 MM HG @ 20 °C
Physical Description	Bromobenzyl cyanides appears as a chemical warfare tear gas agent. A mixture of isomers: 2-bromobenzyl cyanide is a liquid (melting point 34 °F)3-bromobenzyl cyanide is a pale yellow crystalline solid melting at 77 °F to give a colorless liquid4-bromobenzyl cyanide is a solid melting at 118 °F. All are denser than water and insoluble in water. Hence sink in water. Lachrymator: the vapors are irritating to the eyes and mucous membranes. Exposure to high concentrations may be fatal. Produces toxic oxides of nitrogen during combustion.Pale yellow crystals[CAMEO] Yellowish solid with an odor of soured fruitmp = 29 deg C[HSDB] Pure: Yellow to white solidImpure: Oily brown liquid[EPA OHM/TADS]
Other Experimental Properties	MELTS TO AN OILY LIQ JUST ABOVE ROOM TEMPBROWN, OILY LIQUID /TECHNICAL PRODUCT/
굴절률	1.6550 (estimate)
인화점	>230 °F
저장 조건	Sealed in dry,Room Temperature
물리적 상태	결정질 덩어리
색상	무색~엷은 갈색
용해도	약간 용해됨
BRN	1861069
InChI	1S/C8H6BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2
InChIKey	MFHFWRBXPQDZSA-UHFFFAOYSA-N
SMILES	Brc1ccc(CC#N)cc1
NIST	Benzeneacetonitrile, 4-bromo-(16532-79-9)
EPA	4-Bromobenzyl cyanide (16532-79-9)

화학적 성질

colorless to pale brown crystalline mass

안전 및 규제

GHS 분류	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (97.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
규제 정보	The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
운송 라벨(DOT)	Poison
화재 위험	For information on chemical warfare tear gas agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)Excerpt from ERG Guide 159 [Substances (Irritating)]:Some of these materials may burn, but none ignite readily. Containers may explode when heated. (ERG, 2024)· Some of these materials may burn, but none ignite readily.· Containers may explode when heated.
화재 가능성	DISASTER HAZARD: SEE CYANIDES. DANGEROUSON CONTACT WITH ACID, ACID FUMES, WATER OR STEAM, THEY WILL PRODUCE...FLAMMABLE VAPORS. /CYANIDES/
건강 유해성	For information on chemical warfare tear gas agents see the ERG Criminal or Terrorist Use of CBR Agents. (ERG, 2024)Excerpt from ERG Guide 159 [Substances (Irritating)]:Inhalation of vapors or dust is extremely irritating. May cause burning of eyes and lachrymation (flow of tears). May cause coughing, difficult breathing and nausea. Brief exposure effects last only a few minutes. Exposure in an enclosed area may be very harmful. Fire will produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may cause environmental contamination. (ERG, 2024)

용도

4-Bromophenylacetonitrile is a chemical model used for the study and analysis of human buccal absorption of pharmaceuticals.

일반 설명

4-Bromophenylacetonitrile undergoes reduction using 1,1,3,3-tetramethyldisiloxane activated by a non-toxic titanium(IV) isopropoxide to yield 4-bromophenylethylamine.