[2-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 51982
• Molecular Formular: C8H7F3N2S
• Molecular Mass: 220.2147896
• Monoisotopic Mass: 220.02820389
• SMILES: N(C(=S)N)c1c(cccc1)C(F)(F)F
• Canonical SMILES: NC(=S)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C8H7F3N2S/c9-8(10,11)5-3-1-2-4-6(5)13-7(12)14/h1-4H,(H3,12,13,14)
• InChIKey: FVXFFFHGYOYYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 2-(trifluoromethyl)phenylthiourea
• Synonyms: 1-[2-(Trifluoromethyl)phenyl]-2-thiourea; 1-[2-(Trifluoromethyl)phenyl]-2-thiourea 97%; (2-Trifluoromethyl-phenyl)-thiourea; N-(alpha,alpha,alpha-Trifluoro-o-tolyl)thiourea; N-[2-(Trifluoromethyl)phenyl]thiourea; N-[2-(三氟甲基)]苯基硫脲

Database IDs

• CAS Number: 1736-71-6
• EC Number: 217-084-1
• MDL Number: MFCD00041161
• Beilstein Number: 2695476
• PubChem SID: 162056745
• PubChem CID: 737227

CALCULATED PROPERTIES

• Acid pKa: 9.163923
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 2.6450393
• LogD (pH = 7.4): 2.6380858
• Log P: 2.6451287
• Molar Refractivity: 53.5623 cm^3
• Polarizability: 18.961164 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C; 158-159°C; 163-165°C; 163-165°C
• Hydrophobicity(logP): 1.277

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P309-P310

Product Information

• Purity: 95%; 98%