2-메톡시-5-트리플루오로메틸페닐이소시아네이트

Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-

HCID 11983909

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 16588-75-3
표준 SMILES: COc1ccc(C(F)(F)F)cc1N=C=O
InChIKey: YMQVJIXUIXHEGG-UHFFFAOYSA-N
분자식: C9H6F3NO2
평균 분자량: 217.14 g/mol
단동위원소 질량: 217.03506309

이름 및 식별자

우선 이름: Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-
IUPAC: 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene
현지명: 2-메톡시-5-트리플루오로메틸페닐이소시아네이트
영어명: 2-METHOXY-5-TRIFLUOROMETHYLPHENYL ISOCYANATE
분자식: C9H6F3NO2
분자량: 217.14

이름 및 동의어

Benzene, 2-isocyanato-1-methoxy-4-(trifluoromethyl)-RefChem:56257816588-75-32-isocyanato-1-methoxy-4-(trifluoromethyl)benzene2-METHOXY-5-TRIFLUOROMETHYLPHENYL ISOCYANATE2-methoxy-5-trifluoromethylphenylisocyanateMFCD07644613Methoxy-5-(trifluoromethyl)phenyl isocyanate2-methoxy-5-(trifluoromethyl)phenyl isocyanateSCHEMBL178010SCHEMBL30313140DTXSID20475170

이름 더 보기

2-메톡시-5-트리플루오로메틸페닐이소시아네이트RMA-137LeterMovir-019Letermovir Impurity 38Benzoylchloride,4-chloro-6-fluoro-162-Methoxy-5-trifluoromethyl isocyanate2-methoxy-5-trifluoromethl phenyl isolyanate

CS-M2408AKOS037650394CS-14743DA-25997SY2770645-(trifluoromethyl)-methoxyphenyl isocyanate2-Isocyanato-1-methoxy-4-trifluoromethylbenzene5-(trifluoromethyl)-2-methoxyphenyl isocyanate

데이터베이스 식별자

CAS: 16588-75-3
PubChem CID: 11983909
DTXSID: DTXSID20475170
EC Number: 639-941-2

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 38.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 261

물리화학적 성질

끓는 점: 100 · 100-103℃ (10 Torr)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
InChI: InChI=1S/C9H6F3NO2/c1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-4H,1H3
InChIKey: YMQVJIXUIXHEGG-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C(C(F)(F)F)C=C1N=C=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P320, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 37 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.