1-Fluoro-4-(isocyanatomethyl)benzene

HCID 2733376CAS 132740-43-3

기본 정보

표준 SMILES: O=C=NCc1ccc(F)cc1
InChIKey: HHSIWJYERNCLKQ-UHFFFAOYSA-N
분자식: C8H6FNO
평균 분자량: 151.14 g/mol
단동위원소 질량: 151.04334203

이름 및 식별자

우선 이름: 1-Fluoro-4-(isocyanatomethyl)benzene
IUPAC: 1-fluoro-4-(isocyanatomethyl)benzene
영어명: 4-Fluorobenzyl isocyanate
분자식: C8H6FNO
분자량: 151.14

이름 및 동의어

1-fluoro-4-(isocyanatomethyl)benzeneRefChem:432822628-155-54-Fluorobenzyl isocyanate132740-43-34-FLUOROBENZylisoCYANATEBenzene, 1-fluoro-4-(isocyanatomethyl)-MFCD00673062(4-fluorophenyl)methanisocyanateZINC025681244-fluorobezylisocyanatep-fluorobenzyl isocyanate

이름 더 보기

4-Fluorobenzyl isocyanate,98%4-FLUOROBENZYL ISOCYANATE 98%4-Fluorobenzyl isocyanate, GC 98%Fluoro-4-(isocyanatomethyl)benzene

SCHEMBL5029(4-Fluoro)benzyl isocyanate4-fluorophenylmethyl isocyanate487309_ALDRICH4-Fluorobenzyl isocyanate, 98%DTXSID30369874(4-Fluorophenyl)methyl isocyanateHHSIWJYERNCLKQ-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 132740-43-3
PubChem CID: 2733376
DTXSID: DTXSID30369874
EC Number: 628-155-5

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

물리화학적 성질

끓는 점: 211 °C · 211 °C(lit.)
밀도: 1.186 g/mL · 1.186 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.505(lit.)
인화점: 199 °F · 199 °F
저장 조건: -20 °C · -20°C
물리적 상태: 액체
색상: 무색의
InChI: 1S/C8H6FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey: HHSIWJYERNCLKQ-UHFFFAOYSA-N
SMILES: Fc1ccc(CN=C=O)cc1

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.6%): 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 42 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 (97.6%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29291090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도4-Fluorobenzyl isocyanate may be used as a reagent in the synthesis of 3-oxo-1,1-diphenyl-tetrahydro-oxazolo[3,4-a]pyrazine-7-carboxylic acid 4-fluoro-benzylamide and (S)-2-(4-fluorobenzyl)-7-hydroxy-10,10a-dihydroimidazo[1,5-b]isoquinoline-1,3(2H,5H)-dione.

일반 설명4-Fluorobenzyl isocyanate, also known as 1-fluoro-4-(isocyanatomethyl)benzene, is an organic building block containing an isocyanate group.