[3-(트리플루오로메틸)페닐]티오우레아

3-(Trifluoromethyl)phenylthiourea

HCID 735844CAS 1736-70-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N
분자식: C8H7F3N2S
평균 분자량: 220.22 g/mol
단동위원소 질량: 220.02820388

이름 및 식별자

우선 이름: 3-(Trifluoromethyl)phenylthiourea
IUPAC: [3-(trifluoromethyl)phenyl]thiourea
현지명: [3-(트리플루오로메틸)페닐]티오우레아
영어명: 3-(Trifluoromethyl)phenylthiourea
분자식: C8H7F3N2S
분자량: 220.22

이름 및 동의어

3-(Trifluoromethyl)phenylthioureaDTXSID20352856RefChem:496414DTXCID80303920625-776-31736-70-51-(3-(Trifluoromethyl)phenyl)thiourea[3-(Trifluoromethyl)phenyl]thiourea1-[3-(Trifluoromethyl)phenyl]-2-thioureaN-[3-(trifluoromethyl)phenyl]thioureaThiourea, N-[3-(trifluoromethyl)phenyl]-MFCD00041171

이름 더 보기

[3-(트리플루오로메틸)페닐]티오우레아3-(트라이플루오로메틸)페닐티오우레아DK586DKSI192à,à,à-trifluoro-m-tolylthiourea3-METHYL-5-(CHLOROMETHYL)PYRIDINE HCL1-[3-(Trifluoromethyl)phenyl]thioureaalpha,alpha,alpha-Trifluoro-m-tolylthiourea

amino{[3-(trifluoromethyl)phenyl]amino}methane-1-thioneThiourea, [3-(trifluoromethyl)phenyl]-NSC5278023-trifluoromethylphenylthioureaSCHEMBL230618SCHEMBL3826992SCHEMBL38269933-Trifluoromethylphenyl thiourea

데이터베이스 식별자

CAS: 1736-70-5
PubChem CID: 735844
DTXSID: DTXSID20352856
EC Number: 625-776-3
Nikkaji: J265.467I

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 70.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 104 · 104-108 °C(lit.)
끓는 점: 264.6 · 264.6±50.0 °C(Predicted)
밀도: 1.457 · 1.457±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 12.46 · 12.46±0.70(Predicted)
BRN: 2695477 · 2695477
InChI: 1S/C8H7F3N2S/c9-8(10,11)5-2-1-3-6(4-5)13-7(12)14/h1-4H,(H3,12,13,14)
InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N
SMILES: NC(=S)Nc1cccc(c1)C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (89.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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 (89.4%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 2930909899
risk_code: 20/22-36-43
hazard_code: Xn,Xi
safety_code: 26-37/39
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids