[3,5-bis(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 95258
• Molecular Formular: C9H6F6N2S
• Molecular Mass: 288.2127592
• Monoisotopic Mass: 288.01558852
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)NC(=S)N)(F)F
• Canonical SMILES: NC(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6N2S/c10-8(11,12)4-1-5(9(13,14)15)3-6(2-4)17-7(16)18/h1-3H,(H3,16,17,18)
• InChIKey: CWRWOECVPKDZIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3,5-bis(trifluoromethyl)phenylthiourea
• Synonyms: 1,3-Bis(trifluoromethyl)-5-(carbamothioylamino)benzene; 3,5-Bis(trifluoromethyl)phenylthiourea 97%; 1,3-Bis(trifluoromethyl)-5-thioureidobenzene; N-[3,5-Bis(trifluoromethyl)phenyl]thiourea; N-[3,5-di(trifluoromethyl)phenyl]thiourea; 1-[3,5-二(三氟甲基)苯基]硫脲

Database IDs

• CAS Number: 175277-17-5
• MDL Number: MFCD00041172
• PubChem SID: 162081908
• PubChem CID: 2736183

CALCULATED PROPERTIES

• Acid pKa: 9.30534
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 3.5229125
• LogD (pH = 7.4): 3.517879
• Log P: 3.522977
• Molar Refractivity: 59.536 cm^3
• Polarizability: 20.494995 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C; 168-172°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P280F-P301+P310-P330-P501A

Product Information

• Purity: 97%; 98+%