2-Amino-5-bromobenzonitrile

HCID 429740CAS 39263-32-6

기본 정보

표준 SMILES: N#Cc1cc(Br)ccc1N
InChIKey: OATYCBHROMXWJO-UHFFFAOYSA-N
분자식: C7H5BrN2
평균 분자량: 197.03 g/mol
단동위원소 질량: 195.96361026

이름 및 식별자

우선 이름: 2-Amino-5-bromobenzonitrile
IUPAC: 2-amino-5-bromobenzonitrile
영어명: 2-Amino-5-bromobenzonitrile
분자식: C7H5BrN2
분자량: 197.03

이름 및 동의어

2-Amino-5-bromobenzonitrile39263-32-6DTXSID80192513EINECS 254-387-8RefChem:85252DTXCID20115004254-387-85-Bromoanthranilonitrile4-Bromo-2-cyanoaniline2-Amino-5-bromo-benzonitrileMFCD001589462-amino-5-bromobenzenecarbonitrile

이름 더 보기

2-amino-5-bromobenzoltrile2-Amino-5-bromobenzonitrile >2-AMINO-5-BROMOBENZONITRILE 97%2-Amino-5-bromobenzonitrile,97%2-Amino-5-bromobenzonitrile ,99%

5-bromo-anthranilonitrileJS-191C2-Amino-5-bromobenzonitrile, 96%MB00791PD1313002-amino-5-brombenzonitrileEN300-108664Benzonitrile, 2-amino-5-bromo-

데이터베이스 식별자

CAS: 39263-32-6
PubChem CID: 429740
DTXSID: DTXSID80192513
EC Number: 254-387-8
Nikkaji: J261.358A

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 96 · 96-100 °C(lit.)
끓는 점: 288.4 · 288.4±25.0 °C(Predicted)
밀도: 1.648 · 1.6480 (rough estimate)
굴절률: 1.55 · 1.5500 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됩니다.
산도 계수 (pKa): 1.11 · 1.11±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 미색부터 옅은 갈색까지
InChI: InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
InChIKey: OATYCBHROMXWJO-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Br)=CC=C1N

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 4.3% (2 of 46) of reports.

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 02-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18646

Hazard Classes and CategoriesAcute Tox. 4 (89.1%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-43-36/37/38
hazard_code: Xn,Xi
safety_code: 36/37-36/37/39-26-22
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant

화학 및 산업

응용 분야 · 2건

개요2-Amino-5-bromo-benzonitrile is a heterocyclic building block. It has been used in the synthesis of copper-ligand coordination complexes and 4-amino-3-benzimidazol-2-ylhydroquinolin-2-one-based multi-targeted receptor tyrosine kinase (RTK) inhibitors with anticancer activity.

용도2-Amino-5-bromobenzonitrile can react with Oxalic acid dimethyl ester to get 5-Bromo-N-methylanthranilonitrile.