3-amino-1-[4-(trifluoromethyl)phenyl]thiourea

• ChemBase ID: 51980
• Molecular Formular: C8H8F3N3S
• Molecular Mass: 235.2294296
• Monoisotopic Mass: 235.03910293
• SMILES: NNC(=S)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: NNC(=S)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C8H8F3N3S/c9-8(10,11)5-1-3-6(4-2-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
• InChIKey: NWPGZYRPTJGBPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[4-(trifluoromethyl)phenyl]thiourea
• IUPAC Traditional name: 3-amino-1-[4-(trifluoromethyl)phenyl]thiourea
• Synonyms: 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide; 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide 97%; 4-(alpha,alpha,alpha-Trifluoro-p-tolyl)-3-thiosemicarbazide; 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide; 3-amino-1-[4-(trifluoromethyl)phenyl]thiourea; 4-[4-(三氟甲基)苯基]-3-氨基硫脲

Database IDs

• CAS Number: 206761-90-2
• EC Number: 000-000-0
• MDL Number: MFCD00041301
• Beilstein Number: 8061812
• PubChem SID: 162056743
• PubChem CID: 2777721

CALCULATED PROPERTIES

• Acid pKa: 9.491754
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 2.3422837
• LogD (pH = 7.4): 2.345246
• Log P: 2.348653
• Molar Refractivity: 58.0464 cm^3
• Polarizability: 20.397038 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C; 165-168°C; 168 - 170°C; 171-172°C (dec)
• Hydrophobicity(logP): 2.609

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 36-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%; 97%