1-[3-(トリフルオロメチル)フェニル]チオ尿素

3-(Trifluoromethyl)phenylthiourea

HCID 735844

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1736-70-5
標準SMILES: NC(=S)Nc1cccc(C(F)(F)F)c1
InChIKey: WKRUQAYFMKZMPJ-UHFFFAOYSA-N
分子式: C8H7F3N2S
平均分子量: 220.22 g/mol
単同位体質量: 220.02820388

名称と識別子

優先名称: 3-(Trifluoromethyl)phenylthiourea
IUPAC: [3-(trifluoromethyl)phenyl]thiourea
現地名: 1-[3-(トリフルオロメチル)フェニル]チオ尿素
英語名: 3-(Trifluoromethyl)phenylthiourea
分子式: C8H7F3N2S
分子量: 220.22

名称と別名

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

名称をさらに表示

1-[3-(トリフルオロメチル)フェニル]チオ尿素1-[3-(トリフルオロメチル)フェニル]-2-チオ尿素N-[3-(トリフルオロメチル)フェニル]チオ尿素N-[3-(トリフルオロメチル)フェニル]チオ尿素, 97%[3-(トリフルオロメチル)フェニル]チオ尿素DK586DKSI192à,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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.9
極性表面積: 70.1 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 104 · 104-108 °C(lit.)
沸点: 264.6 · 264.6±50.0 °C(Predicted)
比重(密度): 1.457 · 1.457±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(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
CAS データベース: 1736 · 1736-70-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (89.4%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 2930909899
risk_code: 20/22-36-43
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Sens. 1
ストレージクラス: 11 - Combustible Solids