3,4-Difluorophenyl isocyanate

HCID 2734708

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 42601-04-7
표준 SMILES: O=C=Nc1ccc(F)c(F)c1
InChIKey: YBWJVFMNWMLZEN-UHFFFAOYSA-N
분자식: C7H3F2NO
평균 분자량: 155.1 g/mol
단동위원소 질량: 155.01827016

이름 및 식별자

우선 이름: 3,4-Difluorophenyl isocyanate
IUPAC: 1,2-difluoro-4-isocyanatobenzene
영어명: 3,4-Difluorophenyl isocyanate
분자식: C7H3F2NO
분자량: 155.1

이름 및 동의어

3,4-Difluorophenyl isocyanate42601-04-7DTXSID80370455RefChem:270931DTXCID10321490627-602-11,2-difluoro-4-isocyanatobenzene3,4-DifluorophenylisocyanateMFCD000657111,2-DIFLUORO-4-ISOCYANATO-BENZENE3,4-Difluoro phenyl isocyanate3,4-difluorobenzenisocyanate

이름 더 보기

3,4-DifluorophenylIsocyanate>3,4-Difluoro-1-isocyanatobenzene3,4-Difluorophenyl isocyanate 2GRBenzene, 1,2-difluoro-4-isocyanato-

Isocyanic Acid 3,4-Difluorophenyl Ester3,4-difluoro-phenylisocyanateSCHEMBL1615403,4-difluoro-phenyl isocyanateSCHEMBL29824353YBWJVFMNWMLZEN-UHFFFAOYSA-N1-isocyanato-3,4-difluoro benzeneGEO-01057

데이터베이스 식별자

CAS: 42601-04-7
PubChem CID: 2734708
DTXSID: DTXSID80370455
EC Number: 627-602-1

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 179

물리화학적 성질

끓는 점: 164 °C · 164 °C(lit.)
밀도: 1.326 g/mL · 1.326 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.498(lit.)
인화점: 145 °F · 145 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 노란색
InChI: InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey: YBWJVFMNWMLZEN-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(N=C=O)C=C1F

화학적 성질

Yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 43 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. 4 (95.3%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 2
HS 번호: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
safety_code: 26-36
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic/Lachrymatory/Moisture Sensitive
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야

용도3,4-Difluorophenyl isocyanate may be used in the preparation of (±)-trans-4-[4-cyano-3-(trifluoromethyl)phenyl]-N-(3,4-difluorophenyl)-2,5-dimethylpiperazine-1-carboxamide.

일반 설명3,4-Difluorophenyl isocyanate, also known as 1,2-difluoro-4-isocyanatobenzene, is an organic building block containing an isocyanate group.