4-(trifluoromethoxy)benzene-1-carbothioamide

• ChemBase ID: 99647
• Molecular Formular: C8H6F3NOS
• Molecular Mass: 221.1995496
• Monoisotopic Mass: 221.01221948
• SMILES: O(c1ccc(cc1)C(=S)N)C(F)(F)F
• Canonical SMILES: NC(=S)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C8H6F3NOS/c9-8(10,11)13-6-3-1-5(2-4-6)7(12)14/h1-4H,(H2,12,14)
• InChIKey: GHQSKHMIUWHKHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(trifluoromethoxy)benzenecarbothioamide
• Synonyms: 4-(Trifluoromethoxy)thiobenzamide 97%; 4-(Trifluoromethoxy)thiobenzamide

Database IDs

• CAS Number: 149169-34-6
• MDL Number: MFCD00068113
• PubChem SID: 162085910
• PubChem CID: 2779333

CALCULATED PROPERTIES

• Acid pKa: 12.498066
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1448674
• LogD (pH = 7.4): 3.1448703
• Log P: 3.1448672
• Molar Refractivity: 46.1976 cm^3
• Polarizability: 18.380272 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°C; 124-126°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%