2-Chlorobenzonitrile

HCID 13391CAS 61593-47-3
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
N#Cc1ccccc1Cl
InChIKey
NHWQMJMIYICNBP-UHFFFAOYSA-N
분자식
C7H4ClN
평균 분자량
137.56 g/mol
단동위원소 질량
137.00322681

개요

structure in first source

이름 및 식별자

우선 이름
2-Chlorobenzonitrile
IUPAC
2-chlorobenzonitrile
영어명
2-Chlorobenzonitrile
분자식
C7H4ClN
분자량
137.57

이름 및 동의어

2-Chlorobenzonitrile873-32-5Benzonitrile, 2-chloro-DTXSID5052593NSC-8438C8Z5NE7QXJDTXCID2031166RefChem:470388212-836-5O-CHLOROBENZONITRILEo-Chlorocyanobenzeneo-Cyanochlorobenzene
이름 더 보기
2-Cl-PhCN2-ChlorobenzonorobenzonitriLO-chloronitrileISOLEUCINE, L-(P)2-Chlorbenzonitrilo-Chlorotolunitrile
Benzonitrile, o-chloro-o-Chlorbenzonitril2-chloro-benzonitrileChlorobenzonitrileOCBNNitril kyseliny o-chlorbenzooveMFCD000017792-chlorobenzenecarbonitrile

데이터베이스 식별자

CAS
61593-47-3、873-32-5
PubChem CID
13391
DTXSID
DTXSID5052593
ChEMBL
CHEMBL3248211
UNII
C8Z5NE7QXJ
EC Number
212-836-5
Nikkaji
J42.016F

물성

구조 계산 물성

XLogP
2
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

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesDensity
Physical DescriptionWhite crystalline powder; Slightly soluble in water; [MSDSonline]

물리화학적 성질

녹는점
43 · 43-46 °C(lit.)
끓는 점
232 °C · 232 °C(lit.)
밀도
1 · 1,18 g/cm3
굴절률
1.453 · 1.4530 (estimate)
인화점
227 °F · 227 °F
저장 조건
30 °C · Store below +30°C.

화학적 성질

2-Chlorobenzonitrile is a light yellow to colorless crystalline powder that readily sublime.The crystals are readily soluble in organic solvents, only sparingly soluble in water, and steam volatile.

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information · 4건

Chemical: Benzonitrile, 2-chloro-

Commission Regulation No 844/2012

Status: Active Update: 09-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13245

2-Chlorobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryAn eye irritant; [eChemPortal: ERMA] An irritant; [MSDSonline] See NITRILES.
Hazard Classes and Categories · 3건

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute Tox. 4 *

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
DI2625000
ridadr
3439
HS 번호
29269095
risk_code
21/22-36-21/22/23

화학 및 산업

용도 및 제조

UsesUsed as an intermediate in the production of azo dyes; [Ullmann]
General Manufacturing InformationBenzonitrile, 2-chloro-: ACTIVE
응용 분야 · 1건

용도2-Chlorobenzonitrile is an activated aryl chloride that is commonly used in reactions that involve the Palladium-catalyzed direct arylation of heteroaromatics (e.g. 3-aminopicolinic acid [A627800]). 2-Chlorobenzonitrile and its substituted derivatives (e.g. 2,3-dichloro-6-nitrobenzonitrile [2112-22-3]) also have potential anti-inflammatory properties.

제조 방법 · 1건

2-chlorobenzonitrile is obtained by the reaction of o-chlorobenzoic acid and urea: o-chlorobenzoic acid, sulfamic acid and urea are mixed and heated to about 140℃ and melted, then reacted vigorously under stirring, and a large amount of gas is released, and the temperature automatically rises to 220-230℃ for 2h. Then it is cooled to below 15℃, filtered, and the solids obtained are washed with 3% ammonia and water to neutral, then dried and the finished products are obtained.

상·하류 제품 정보

공급사50 곳

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