4-((Trifluoromethyl)thio)aniline

HCID 123054CAS 372-16-7

기본 정보

표준 SMILES: Nc1ccc(SC(F)(F)F)cc1
InChIKey: OHHHTUXVBNGOGI-UHFFFAOYSA-N
분자식: C7H6F3NS
평균 분자량: 193.19 g/mol
단동위원소 질량: 193.01730485

이름 및 식별자

우선 이름: 4-((Trifluoromethyl)thio)aniline
IUPAC: 4-(trifluoromethylsulfanyl)aniline
영어명: 4-(Trifluoromethylthio)aniline
분자식: C7H6F3NS
분자량: 193.19

이름 및 동의어

372-16-74-((Trifluoromethyl)thio)aniline4-[(trifluoromethyl)thio]anilineEINECS 206-744-44-[(Trifluoromethyl)thio]benzenamineDTXSID901906814-((Trifluoromethyl)thio)benzenamineRefChem:510001DTXCID30113172206-744-44-(Trifluoromethylthio)aniline4-Aminophenyl trifluoromethyl sulfide

이름 더 보기

BUTTPARK 44\10-22IFLAB-BB F1902-0003Pirtobrutinib Impurity 10P-trifluoromethylthioaniline4-(TRIFLUOROMETHYLTHIO)ANILINE 99%4-(Trifluoromethylthio)aniline,95%

4-(trifluoromethylsulfanyl)anilineTrifluoromethylthio)aniline4-[(trifluoromethyl)sulfanyl]aniline4-Aminophenyl trifluoromethyl sulphideMFCD00040926Benzenamine, 4-[(trifluoromethyl)thio]-Enamine_005547HMS1409M03

데이터베이스 식별자

CAS: 372-16-7
PubChem CID: 123054
DTXSID: DTXSID90190681
ChEMBL: CHEMBL1459133
UNII: M8Z2B45K43
EC Number: 206-744-4
Nikkaji: J213.564G

물성

구조 계산 물성

XLogP: 3
극성 표면적: 51.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 140

실험 및 물리화학적 성질

Solubility6 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

끓는 점: 102 · 102-103 °C/8 mmHg (lit.)
밀도: 1.351 g/mL · 1.351 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.528(lit.)
인화점: 224 °F · 224 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: 액체
산도 계수 (pKa): 2.79 · 2.79±0.10(Predicted)
Specific Gravity: 1.351 · 1.351
색상: 무색~황색으로 투명함
수용성: 불용성
BRN: 2208859 · 2208859
InChI: InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
InChIKey: OHHHTUXVBNGOGI-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(SC(F)(F)F)C=C1
NIST: 4 · Benzenamine, 4-[(trifluoromethyl)thio]-(372-16-7)

화학적 성질

clear colorless to yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, 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 CategoriesAcute Tox. 4 (89.1%)

안전 데이터

wgk: 3
ridadr: UN2810
HS 번호: 29309090
risk_code: 20/21/22
hazard_code: Xn,T,Xi
safety_code: 36-36/37
포장분류: III
위험 등급: 6.1
위험 참고 사항: Toxic
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids