3-Chloro-4-fluorobenzonitrile

HCID 145525CAS 117482-84-5

기본 정보

표준 SMILES: N#Cc1ccc(F)c(Cl)c1
InChIKey: VAHXXQJJZKBZDX-UHFFFAOYSA-N
분자식: C7H3ClFN
평균 분자량: 155.55 g/mol
단동위원소 질량: 154.993805

이름 및 식별자

우선 이름: 3-Chloro-4-fluorobenzonitrile
IUPAC: 3-chloro-4-fluorobenzonitrile
영어명: 3-Chloro-4-fluorobenzonitrile
분자식: C7H3ClFN
분자량: 155.56

이름 및 동의어

3-Chloro-4-fluorobenzonitrile117482-84-5DTXSID10151794RefChem:93425DTXCID8074285628-619-7VAHXXQJJZKBZDX-UHFFFAOYSA-NBenzonitrile, 3-chloro-4-fluoro-3-Chloro-4-fluoro-benzonitrileMFCD000154313-chloro-4-fluorobenzenecarbonitrile3-chloro-4-florobenzonitrile

이름 더 보기

3-Chloro-4-fluorobenzonitrile99%3-Chloro-4-fluorobenzonitrile >3-Chloro-4-fluorobenzonitrile 99%3-Chloro-4-fluorobenzonitrile, 98+%3-chloro-4-fluorophenyl-carbonitrile

3-chloro,4-fluorobenzonitrile3-Chloro4-fluorobenzo-nitrileSCHEMBL2333803-chloro-4-fluoro benzonitrileorb30303773-Chloro-4-fluorobenzo-nitrileSCHEMBL31195830Fr13953

데이터베이스 식별자

CAS: 117482-84-5
PubChem CID: 145525
DTXSID: DTXSID10151794
EC Number: 628-619-7
Nikkaji: J1.374.308H

물성

구조 계산 물성

XLogP: 2.5
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: 69 · 69-71 °C(lit.)
끓는 점: 135 °C · 135 °C / 65mmHg
밀도: 1.376 · 1.3760 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 4740501 · 4740501
InChI: InChI=1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey: VAHXXQJJZKBZDX-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(Cl)=C1
NIST: 3 · 3-Chloro-4-fluorobenzonitrile(117482-84-5)

화학적 성질

Slightly yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

안전 데이터

wgk: 3
ridadr: 3439
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
safety_code: 26-37/39-36/37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-Chloro-4-fluorobenzonitrile may be used in the preparation of ethyl 5-(2-chloro-4-cyanophenoxy)indoline-1-carboxylate and 3-chloro-4-(indolin-5-yloxy)benzonitrile.

일반 설명The FTIR and Raman spectra of 3-chloro-4-fluorobenzonitrile by ab initio HF and density functional method has been reported. Reaction of 3-chloro-4-fluorobenzonitrile with potassium fluoride in 1,3-dimethylimidazolidine-2-one (DMI) has been reported.