3-fluoro-4-(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 44106
• Molecular Formular: C8H5F4NS
• Molecular Mass: 223.1906128
• Monoisotopic Mass: 223.00788305
• SMILES: c1c(c(cc(c1)C(=S)N)F)C(F)(F)F
• Canonical SMILES: NC(=S)c1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C8H5F4NS/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H2,13,14)
• InChIKey: MSKNBFPBZIJNML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 3-fluoro-4-(trifluoromethyl)benzenecarbothioamide
• Synonyms: 3-Fluoro-4-(trifluoromethyl)benzenecarbothioamide; 3-Fluoro-4-(trifluoromethyl)thiobenzamide

Database IDs

• CAS Number: 317319-16-7
• MDL Number: MFCD07369414
• PubChem SID: 162048869
• PubChem CID: 21957418

CALCULATED PROPERTIES

• Acid pKa: 11.69615
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7343063
• LogD (pH = 7.4): 2.7343256
• Log P: 2.734306
• Molar Refractivity: 49.3174 cm^3
• Polarizability: 17.459978 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Crystalline Solid
• Melting Point: 100-102°C; 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%