2-(Trifluoromethyl)benzenethiol

HCID 2777889CAS 13333-97-6

기본 정보

표준 SMILES: FC(F)(F)c1ccccc1S
InChIKey: XVGQHRKNXSUPEF-UHFFFAOYSA-N
분자식: C7H5F3S
평균 분자량: 178.18 g/mol
단동위원소 질량: 178.00640582

이름 및 식별자

우선 이름: 2-(Trifluoromethyl)benzenethiol
IUPAC: 2-(trifluoromethyl)benzenethiol
영어명: 2-(Trifluoromethyl)thiophenol
분자식: C7H5F3S
분자량: 178.17

이름 및 동의어

2-(Trifluoromethyl)benzenethiol13333-97-6DTXSID20380699RefChem:254911DTXCID00331725625-464-72-(Trifluoromethyl)thiophenolMFCD000688962-(trifluoromethyl)benzene-1-thiol2-Mercaptobenzotrifluoride2-Trifluoromethyl thiophenolBenzenethiol, 2-(trifluoromethyl)-

이름 더 보기

2-(TRIFLUOROMETHYL)To-(Trifluoromethyl)thiophenol2-(Trifluoromethyl)thiophenol97%2-(Trifluoromethyl)thiophenol 97%2-(Trifluoromethyl)benzenethiol, 95+%

(trifluoromethyl)thiophenolSCHEMBL72183PS-85582-trifluoromethylthiophenol2-trifluoromethyl-benzenethiol2trifluoromethylbenzenethFT-06089792trifluoromethylbenzenethiol

데이터베이스 식별자

CAS: 13333-97-6
PubChem CID: 2777889
DTXSID: DTXSID20380699
EC Number: 625-464-7
Nikkaji: J2.164.159F

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

물리화학적 성질

끓는 점: 175 · 175-177 °C(lit.)
밀도: 1.35 g/mL · 1.35 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.499(lit.)
인화점: 155 °F · 155 °F
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 5.67 · 5.67±0.43(Predicted)
색상: Colorless to Light yellow to Light orange
BRN: 2441965 · 2441965
InChI: 1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H
InChIKey: XVGQHRKNXSUPEF-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccccc1S

화학적 성질

Colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (12.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.