2-[3,5-bis(trifluoromethyl)phenyl]ethanethioamide

• ChemBase ID: 101993
• Molecular Formular: C10H7F6NS
• Molecular Mass: 287.2246992
• Monoisotopic Mass: 287.02033955
• SMILES: C(c1cc(C(F)(F)F)cc(c1)CC(=S)N)(F)(F)F
• Canonical SMILES: NC(=S)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H7F6NS/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H2,17,18)
• InChIKey: BBRJGUROVZDJPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]ethanethioamide
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]ethanethioamide
• Synonyms: 2-[3,5-Bis(trifluoromethyl)phenyl]thioacetamide; 2-[3,5-bis(trifluoromethyl)phenyl]ethanethioamide; 2-[3,5-双(三氟甲基)苯基]硫代乙酰胺

Database IDs

• CAS Number: 691868-49-2
• EC Number: None
• MDL Number: MFCD01313627
• PubChem SID: 162088575
• PubChem CID: 2747168

CALCULATED PROPERTIES

• Acid pKa: 12.596566
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.449618
• LogD (pH = 7.4): 3.4496205
• Log P: 3.449618
• Molar Refractivity: 59.1261 cm^3
• Polarizability: 21.083778 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-111°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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-P501A

Product Information

• Purity: 97%