2-(Trifluoromethyl)phenyl isocyanate

HCID 16794CAS 2285-12-3

기본 정보

표준 SMILES: O=C=Nc1ccccc1C(F)(F)F
InChIKey: GZWGTVZRRFPVAS-UHFFFAOYSA-N
분자식: C8H4F3NO
평균 분자량: 187.12 g/mol
단동위원소 질량: 187.02449841

이름 및 식별자

우선 이름: 2-(Trifluoromethyl)phenyl isocyanate
IUPAC: 1-isocyanato-2-(trifluoromethyl)benzene
영어명: 2-(Trifluoromethyl)phenyl isocyanate
분자식: C8H4F3NO
분자량: 187.12

이름 및 동의어

2-(Trifluoromethyl)phenyl isocyanate1-Isocyanato-2-(trifluoromethyl)benzenealpha,alpha,alpha-Trifluoro-o-tolyl isocyanateUWK587J8BWBRN 0977056o-(Trifluoromethyl)phenyl isocyanateISOCYANIC ACID, (alpha,alpha,alpha-TRIFLUORO-o-TOLYL) ESTER2-TrifluoromethylphenylaisocyanateDTXSID10177393EINECS 218-925-5Isocyanic acid, .alpha.,.alpha.,.alpha.-trifluoro-o-tolyl ester.alpha.,.alpha.,.alpha.-Trifluoro-o-tolyl isocyanate

이름 더 보기

Apixaban Impurity 113TrifluoroMethyl)phenyl isocyanaα,α,α-trifluoro-o-tolyl isocyanateà,à,à-trifluoro-o-tolyl isocyanate2-(TRIFLUOROMETHYL)PHENYL ISOCYATEα,α,α-Trifluoro-o-tolyl Isocyanatea,a,a-Trifluoro-o-tolyl isocyanate.

RefChem:84905DTXCID3099884Isocyanic acid, alpha,alpha,alpha-trifluoro-o-tolyl esterGZWGTVZRRFPVAS-UHFFFAOYSA-NInChI=1/C8H4F3NO/c9-8(10,11)6-3-1-2-4-7(6)12-5-13/h1-42285-12-32-(TRIFLUOROMETHyl)phenylisoCYANATEBenzene, 1-isocyanato-2-(trifluoromethyl)-

데이터베이스 식별자

CAS: 2285-12-3
PubChem CID: 16794
DTXSID: DTXSID10177393
UNII: UWK587J8BW
EC Number: 218-925-5
Nikkaji: J169D

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 29.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 220

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

끓는 점: 75 °C · 75°C 40mm
밀도: 1.238 g/mL · 1.238 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.4755(lit.)
인화점: 138 °F · 138 °F
저장 조건: 0 · 0-6°C
물리적 상태: 액체
Specific Gravity: 1.238 · 1.238
색상: 무색투명~연황색
수용성: 물에서 가수분해됩니다.
BRN: 977056 · 977056

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 45.1% (37 of 82) of reports.

Warning

H226 (54.9%): Flammable liquid and vapor [Warning Flammable liquids]

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

Aggregated GHS information provided per 82 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 (54.9%)

안전 데이터

wgk: 2
rtecs: NR0201000
ridadr: UN 3384 6.1/PG 1
HS 번호: 29291090
risk_code: 36/37/38
hazard_code: Xi,T
safety_code: 26-27-36/37/39
포장분류: II
위험 등급: 6.1
위험 참고 사항: Toxic/Lachrymatory/Keep Cold

화학 및 산업

응용 분야

용도2-(Trifluoromethyl)phenyl isocyanate is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.