2-Fluorophenyl isocyanate

HCID 85588CAS 16744-98-2

기본 정보

표준 SMILES: O=C=Nc1ccccc1F
InChIKey: VZNCSZQPNIEEMN-UHFFFAOYSA-N
분자식: C7H4FNO
평균 분자량: 137.11 g/mol
단동위원소 질량: 137.02769197

이름 및 식별자

우선 이름: 2-Fluorophenyl isocyanate
IUPAC: 1-fluoro-2-isocyanatobenzene
영어명: 2-Fluorophenyl isocyanate
분자식: C7H4FNO
분자량: 137.11

이름 및 동의어

2-Fluorophenyl isocyanate16744-98-2o-Fluorophenyl isocyanateBenzene, 1-fluoro-2-isocyanato-Isocyanic acid o-fluorophenyl esterEINECS 240-804-0DTXSID70168287RefChem:87180DTXCID8090778240-804-0VZNCSZQPNIEEMN-UHFFFAOYSA-N1-Fluoro-2-isocyanatobenzene

이름 더 보기

2-Flurophenyl isocyanate2-Isocyanatofluorobenzene2-Fluoroisocyanatobenzene2-Fluorophenyl Isocynaate2-Fluorophenylisocyanate97%2-FluorophenylIsocyanate>2-Fluoro-1-isocyanatobenzene

2-FLUOROPHENylisoCYANATE1-Fluoro-2-isocyanato-benzeneMFCD000019962-fluorobenzenisocyanateD91128Isocyanic Acid 2-Fluorophenyl Ester1-Fluoro-2-iso2-flurophenylisocyanate

데이터베이스 식별자

CAS: 16744-98-2
PubChem CID: 85588
DTXSID: DTXSID70168287
EC Number: 240-804-0
Nikkaji: J208.637I

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: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 154

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

끓는 점: 56 · 56-58 °C
밀도: 1.222 g/mL · 1.222 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5144(lit.)
인화점: 123 °F · 123 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 투명한 무색~약간 갈색
BRN: 1210127 · 1210127
InChI: 1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey: VZNCSZQPNIEEMN-UHFFFAOYSA-N
SMILES: Fc1ccccc1N=C=O

화학적 성질

Clear colorless to slightly brown liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 3080 6.1/PG 2
HS 번호: 29291000
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn,T
safety_code: 16-23-26-27-28-36/37/39
포장분류: III
위험 등급: 3
위험 참고 사항: Toxic/Lachrymatory
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도2-Fluorophenyl isocyanate is a reagent used in the synthesis of wtRET and V804MRET inhibitors which may be used in the treatment of several neoplastic diseases and cancer treatments.

일반 설명2-Fluorophenyl isocyanate is the main component of essential oil from Rhododendron thymifolium Maxim. Molecular geometry of 2-fluorophenyl isocyanate has been investigated by microwave spectroscopy and nuclear magnetic resonance spectroscopy.