4-(Trifluoromethyl)thiobenzamide

HCID 2734823CAS 72505-21-6

기본 정보

표준 SMILES: NC(=S)c1ccc(C(F)(F)F)cc1
InChIKey: IPRFNMJROWWFBH-UHFFFAOYSA-N
분자식: C8H6F3NS
평균 분자량: 205.2 g/mol
단동위원소 질량: 205.01730485

이름 및 식별자

우선 이름: 4-(Trifluoromethyl)thiobenzamide
IUPAC: 4-(trifluoromethyl)benzenecarbothioamide
영어명: 4-(Trifluoromethyl)thiobenzamide
분자식: C8H6F3NS
분자량: 205.2

이름 및 동의어

4-(Trifluoromethyl)thiobenzamide4-(Trifluoromethyl)benzenecarbothioamideRefChem:517190673-951-872505-21-64-(trifluoromethyl)benzothioamide4-(trifluoromethyl)benzene-1-carbothioamide4-trifluoromethylthiobenzamideMFCD00051806Benzenecarbothioamide, 4-(trifluoromethyl)-4-trifluoromethylbenzene-1-carbothioamideamino[4-(trifluoromethyl)phenyl]methane-1-thione

이름 더 보기

BUTTPARK 43\57-98p-TrifuoromethylThioBenzamide4-(Trifluoromethyl)thiobenzami4-TRIFUOROMETHYL THIOBENZAMIDEp-(Trifluoromethyl)thiobenzamide4-(Trifluoromethyl)thiobenzamide98%4-(Tifluoromethyl)thiobenzamide, 98%

M3309554-(trifluoromethyl)thiobenzamineMaybridge1_0063954-trifluoromethylbenzthioamide4-trifluoromethylthiobenzamineSCHEMBL2612824-trifluoromethyl-thiobenzamideSCHEMBL8259382

데이터베이스 식별자

CAS: 72505-21-6
PubChem CID: 2734823
DTXSID: DTXSID10993338
EC Number: 673-951-8
Nikkaji: J267.429G

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 58.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 194

물리화학적 성질

녹는점: 136 · 136-137 °C
끓는 점: 246 · 246.0±50.0 °C(Predicted)
밀도: 1.372 · 1.372±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
산도 계수 (pKa): 12.04 · 12.04±0.29(Predicted)
물리적 상태: powder to crystal
색상: Light yellow to Yellow to Green
BRN: 4672885 · 4672885
InChI: InChI=1S/C8H6F3NS/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey: IPRFNMJROWWFBH-UHFFFAOYSA-N
SMILES: C1(C(N)=S)=CC=C(C(F)(F)F)C=C1
NIST: 4 · 4-(Trifluoromethyl)thiobenzamide(72505-21-6)

화학적 성질

Yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.