4-Chloro-2-fluorobenzonitrile

HCID 93655CAS 57381-51-8

기본 정보

표준 SMILES: N#Cc1ccc(Cl)cc1F
InChIKey: JRDMGVGCATYZPW-UHFFFAOYSA-N
분자식: C7H3ClFN
평균 분자량: 155.55 g/mol
단동위원소 질량: 154.993805

이름 및 식별자

우선 이름: 4-Chloro-2-fluorobenzonitrile
IUPAC: 4-chloro-2-fluorobenzonitrile
영어명: 4-Chloro-2-fluorobenzonitrile
분자식: C7H3ClFN
분자량: 155.56

이름 및 동의어

4-Chloro-2-fluorobenzonitrile57381-51-8EINECS 260-712-4DTXSID80205975RefChem:98366DTXCID10128466260-712-42-fluoro-4-chlorobenzonitrile4-chloro-2-fluoro-benzonitrileMFCD001432844-chloro-2-fluorobenzenecarbonitrileBenzonitrile, 4-chloro-2-fluoro-

이름 더 보기

4-Chloro-2-fluorobenzonitrile97%4-Chloro-2-fluorobenzonitrile >4-Chloro-2-fluorobenzonitrile 97%4-Chloro-2-fluorobenzonitrile, 98+%2-fluoro-4-chlorophenyl-carbonitrile4-CHLORO-2-FLUOROBENZONITRILE 99.5+%4-Chloro-2-Fluorobenzonitrile 2-Fluoro-4-Chlorobenzonitrile

SCHEMBL496891SCHEMBL5842957CK2140SBB064167AKOS005063889AC-4046CS-W016250DS-1189

데이터베이스 식별자

CAS: 57381-51-8
PubChem CID: 93655
DTXSID: DTXSID80205975
EC Number: 260-712-4
Nikkaji: J331.593B

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 162

물리화학적 성질

녹는점: 58 · 58-61 °C
끓는 점: 92 · 92/22mm
밀도: 1.376 · 1.3760 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: White to Light yellow to Light orange
수용성: 불용성
BRN: 4231142 · 4231142
InChI: InChI=1S/C7H3ClFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
InChIKey: JRDMGVGCATYZPW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C=C1F

화학적 성질

white to off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (37.5%)

안전 데이터

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

화학 및 산업

응용 분야

용도4-Chloro-2-fluorobenzonitrile acts as a substrate in in situ 19F NMR titration with Au20Mn2 to verify the inner-sphere single electron transfer mechanism[1].