4-(Trifluoromethoxy)phenyl isothiocyanate

HCID 2777338

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 64285-95-6
표준 SMILES: FC(F)(F)Oc1ccc(N=C=S)cc1
InChIKey: JKSZUQPHKOPVHF-UHFFFAOYSA-N
분자식: C8H4F3NOS
평균 분자량: 219.19 g/mol
단동위원소 질량: 218.99656941

이름 및 식별자

우선 이름: 4-(Trifluoromethoxy)phenyl isothiocyanate
IUPAC: 1-isothiocyanato-4-(trifluoromethoxy)benzene
영어명: 4-(Trifluoromethoxy)phenyl isothiocyanate
분자식: C8H4F3NOS
분자량: 219.18

이름 및 동의어

4-(Trifluoromethoxy)phenyl isothiocyanate64285-95-6DTXSID70380482RefChem:289510DTXCID00331508625-933-61-isothiocyanato-4-(trifluoromethoxy)benzene4-(Trifluoromethoxy)phenylisothiocyanateMFCD00042412SCHEMBL1020500CK11444-(trifluoromethoxy)-phenylisothiocyanate

이름 더 보기

4-(Trifluoromethoxy)phenyl isot4-(Trifluoromethoxy)phenylisothiocyanate97%4-(Trifluoromethoxy)phenyl isothiocyate, 99%4-(Trifluoromethoxy)phenyl isothiocyanate 97%Benzene,1-isothiocyanato-4-(trifluoromethoxy)-Isothiocyanic Acid 4-(Trifluoromethoxy)phenyl Ester1-Isothiocyanato-4-(trifluoromethoxy)benzene, 4-Isothiocyanatophenyl trifluoromethyl ether

PS-102701-isothiocyanato-4-trifluoromethoxy-benzene4-(Trifluoromethoxy)phenyl isothiocyanate, 97%Benzene, 1-isothiocyanato-4-(trifluoromethoxy)-FT-0640936BBL100021SBB0957534-trifluoromethoxyphenyl isothiocyanate

데이터베이스 식별자

CAS: 64285-95-6
PubChem CID: 2777338
DTXSID: DTXSID70380482
EC Number: 625-933-6

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 53.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 229

물리화학적 성질

끓는 점: 215 · 215-218 °C(lit.)
밀도: 1.35 g/mL · 1.35 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.541(lit.)
인화점: 225 °F · 225 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색의
InChI: InChI=1S/C8H4F3NOS/c9-8(10,11)13-7-3-1-6(2-4-7)12-5-14/h1-4H
InChIKey: JKSZUQPHKOPVHF-UHFFFAOYSA-N
SMILES: C1(N=C=S)=CC=C(OC(F)(F)F)C=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.