2-아미노-4-클로로벤조니트릴

Benzonitrile, 2-amino-4-chloro-

HCID 170059

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 38487-86-4
표준 SMILES: N#Cc1ccc(Cl)cc1N
InChIKey: UZHALXIAWJOLLR-UHFFFAOYSA-N
분자식: C7H5ClN2
평균 분자량: 152.58 g/mol
단동위원소 질량: 152.01412584

이름 및 식별자

우선 이름: Benzonitrile, 2-amino-4-chloro-
IUPAC: 2-amino-4-chlorobenzonitrile
현지명: 2-아미노-4-클로로벤조니트릴
영어명: 2-Amino-4-chlorobenzonitrile
분자식: C7H5ClN2
분자량: 152.58

이름 및 동의어

2-Amino-4-chlorobenzonitrile38487-86-4Benzonitrile, 2-amino-4-chloro-5-Chloro-2-cyanoanilineEINECS 253-967-8DTXSID0068109RefChem:566197DTXCID0039518253-967-84-chloro-2-aminobenzonitrile4-ChloroanthranilonitrileMFCD00035927

이름 더 보기

2-아미노-4-클로로벤조니트릴2-amino-4-chloro-benzonitrilBenzonitrile,2-amino-4-chloro-2-Amino-4-chlorobenzonitrile >2-azanyl-4-chloro-benzenecarbonitrile2-AMINO-4-CHLOROBENZONITRILE PURUM 97%38487-86-4 2-Amino-4-chlorobenzonitrile

2-Amino-4-chloro-benzonitrile2-amino-4-chlorobenzenecarbonitrile2-azanyl-4-chloranyl-benzenecarbonitrile2-amino-4-chloroberizonitrileBIDD:GT0102SCHEMBL166558SCHEMBL4053667SCHEMBL28119038

데이터베이스 식별자

CAS: 38487-86-4
PubChem CID: 170059
DTXSID: DTXSID0068109
EC Number: 253-967-8
Nikkaji: J294.678E

물성

구조 계산 물성

XLogP: 2.6
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: 157 · 157-162 °C(lit.)
끓는 점: 305.8 · 305.8±27.0 °C(Predicted)
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: RT, protect from light
산도 계수 (pKa): 0.76 · 0.76±0.10(Predicted)
물리적 상태: powder to crystal
색상: Light orange to Yellow to Green
BRN: 2085559 · 2085559
InChI: 1S/C7H5ClN2/c8-6-2-1-5(4-9)7(10)3-6/h1-3H,10H2
InChIKey: UZHALXIAWJOLLR-UHFFFAOYSA-N
SMILES: Nc1cc(Cl)ccc1C#N
EPA: 2 · Benzonitrile, 2-amino-4-chloro- (38487-86-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (10.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (10.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 3439
HS 번호: 2926907090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzonitrile, 2-amino-4-chloro-: INACTIVE

응용 분야 · 2건

용도2-Amino-4-chlorobenzonitrile may be used in the preparation of the following:6-chloro-4-(1-diethylamino-4-pentylamino)-2-(p-methoxyphenyl)-quinazoline dihydrochloride7-chloro-4-(1-diethylamino-4-pentylamino)-2-(p-methoxyphenyl)-quinazoline dihydrochloride4,7-dichloro-2-(2-methylprop-1-enyl)-6-nitroquinazoline6-chlorotacrineN-(2-chloro-5-cyanophenyl)-4,4,4-trifluorobutanamide

일반 설명2-Amino-4-chlorobenzonitrile (2A4CBN) is a benzonitrile derivative. A study of the molecular structure, vibrational spectra and NBO analysis of 2A4CBN has been undertaken. Transformation of 2A4CBN into quinazoline-2,4(1H,3H)-diones at atmospheric pressure of CO2 in the presence of monomeric tungstate, TBA2[WO4] (TBA = tetra-n-butylammonium) has been reported.