2-Chloro-6-fluorobenzonitrile

HCID 69587CAS 668-45-1

기본 정보

표준 SMILES: N#Cc1c(F)cccc1Cl
InChIKey: XPTAYRHLHAFUOS-UHFFFAOYSA-N
분자식: C7H3ClFN
평균 분자량: 155.55 g/mol
단동위원소 질량: 154.993805

이름 및 식별자

우선 이름: 2-Chloro-6-fluorobenzonitrile
IUPAC: 2-chloro-6-fluorobenzonitrile
영어명: 2-Fluoro-6-Chlorobenzonitrile
분자식: C7H3ClFN
분자량: 155.56

이름 및 동의어

2-Chloro-6-fluorobenzonitrile668-45-1Benzonitrile, 2-chloro-6-fluoro-EINECS 211-571-2DTXSID70216919RefChem:469633DTXCID50139410211-571-22-Fluoro-6-chlorobenzonitrileMFCD000017802-chloro-6-fluoro-benzonitrile2-Chloro-6-fluorobenzonitrile, 98%

이름 더 보기

AKOS BBS-00006480LABOTEST-BB LT001596272-Chlor-6-fluorbenzonitril6-Chloro-2-Fluorobenzonitrile6-Fluoro-2-chlorobenzonitrile2-Chloro-6-fluorobenzonitrile98%

3Q73QG9GNL2-Chloro-6-fluorocyanobenzeneSCHEMBL186023orb3030436SCHEMBL5327680SCHEMBL27986202Fr138662-chloro-6-fluorobenzenecarbonitrile

데이터베이스 식별자

CAS: 668-45-1
PubChem CID: 69587
DTXSID: DTXSID70216919
UNII: 3Q73QG9GNL
EC Number: 211-571-2
Nikkaji: J205.966E

물성

구조 계산 물성

XLogP: 2.2
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

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Nitriles

Physical DescriptionCrystalline powder; [MSDSonline]

물리화학적 성질

녹는점: 55 · 55-59 °C(lit.)
끓는 점: 104 °C11 · 104 °C11 mm Hg(lit.)
밀도: 1.376 · 1.3760 (estimate)
인화점: 104 · 104-105°C/11mm
저장 조건: Sealed in dry,Room Temperature
수용성: 물에 불용성
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
BRN: 1940332 · 1940332
InChI: InChI=1S/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChIKey: XPTAYRHLHAFUOS-UHFFFAOYSA-N
SMILES: C(#N)C1=C(F)C=CC=C1Cl

화학적 성질

colourless to light beige crystals, crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (95.7%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzonitrile, 2-chloro-6-fluoro-

Hazards SummaryAn irritant; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

안전 데이터

wgk: 3
ridadr: UN 3439 6.1/PG 3
HS 번호: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
safety_code: 26-37/39-36/37/39-36
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

용도2-Chloro-6-fluorobenzonitrile was used in the synthesis of:rac-2-chloro-6-(oxiran-2-ylmethoxy)benzonitrilehigh-molecular-weight, soluble polyarylether alternating copolymers containing pendent cyano groups

일반 설명2-Chloro-6-fluorobenzonitrile is an inhibitor of cellulose synthesis.