3-Bromobenzonitrile

HCID 23381CAS 6952-59-6
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기본 정보

표준 SMILES
N#Cc1cccc(Br)c1
InChIKey
STXAVEHFKAXGOX-UHFFFAOYSA-N
분자식
C7H4BrN
평균 분자량
182.02 g/mol
단동위원소 질량
180.95271

이름 및 식별자

우선 이름
3-Bromobenzonitrile
IUPAC
3-bromobenzonitrile
영어명
3-Bromobenzonitrile
분자식
C7H4BrN
분자량
182.02

이름 및 동의어

3-BROMOBENZONITRILEBenzonitrile, 3-bromo-Benzonitrile, m-bromo-EINECS 230-127-9DTXSID00219771mBromobenzonitrile1Bromo3cyanobenzeneBenzonitrile, mbromoBenzonitrile, 3bromoRefChem:93237Benzonitrile, 3bromo (9CI)Benzonitrile, 3-bromo-(9CI)
이름 더 보기
MBBNAKOS B004047Room bromoxynil3-Brombenzonitril3-BROMO-6-PICOLINEBroMoxynil between3-Cyanobromobenzenem-bromo-benzonitril
DTXCID50142262230-127-9InChI=1/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4STXAVEHFKAXGOX-UHFFFAOYSA-NUN34396952-59-6m-Bromobenzonitrile1-Bromo-3-cyanobenzene

데이터베이스 식별자

CAS
6952-59-6
PubChem CID
23381
DTXSID
DTXSID00219771
ChEMBL
CHEMBL5268822
UNII
9M38AQC7J8
EC Number
230-127-9
Nikkaji
J126.351J

물성

구조 계산 물성

XLogP
1.8
극성 표면적
23.8 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
9

실험 및 물리화학적 성질

Vapor Pressure0.02 [mmHg]
Physical DescriptionOff-white crystalline solid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점
38 · 38-40 °C(lit.)
끓는 점
225 °C · 225 °C(lit.)
밀도
1.562 · 1.562
굴절률
1.5999 · 1.5999 (estimate)
인화점
230 °F · >230 °F
저장 조건
Sealed in dry,Room Temperature

화학적 성질

white to light yellow or beige crystalline mass,

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (93.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (93.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (10.2%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 49 reports by companies from 9 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.

유해성 정보

Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryIntraperitoneal LD50 (mouse) = 400 mg/kg; [RTECS] A skin and strong eye irritant; Harmful by ingestion and skin absorption; Toxic by inhalation; [Alfa Aesar MSDS] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (93.9%)；Acute Tox. 4 (93.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (93.9%)；STOT SE 3 (98%)；Aquatic Chronic 3 (10.2%)

규제 정보

Regulatory Information3-Bromobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk
3
rtecs
DI2459500
ridadr
3276
HS 번호
29269095
risk_code
20/21/22-36/37/38-52/53-36-21/22
hazard_code
Xn,Xi

화학 및 산업

응용 분야

용도3-Bromobenzonitrile is involved in the Suzuki reaction under solvent-free conditions.

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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