2-[(trifluoromethyl)sulfanyl]benzoic acid

• ChemBase ID: 100678
• Molecular Formular: C8H5F3O2S
• Molecular Mass: 222.1843096
• Monoisotopic Mass: 221.99623506
• SMILES: S(c1c(cccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccccc1SC(F)(F)F
• InChI: InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
• InChIKey: KYCFVGRNHSGPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 2-[(trifluoromethyl)sulfanyl]benzoic acid
• Synonyms: 2-[(Trifluoromethyl)sulphanyl]benzoic acid; 2-Carboxyphenyl trifluoromethyl sulphide; 2-[(Trifluoromethyl)thio]benzoic acid 98%; 2-[(trifluoromethyl)thio]benzoic acid

Database IDs

• CAS Number: 37526-67-3
• MDL Number: MFCD00236336
• PubChem SID: 162087803
• PubChem CID: 2777853

CALCULATED PROPERTIES

• Acid pKa: 3.156866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2818501
• LogD (pH = 7.4): 0.14682865
• Log P: 3.599555
• Molar Refractivity: 46.2997 cm^3
• Polarizability: 17.074156 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C; 120-122°C
• Hydrophobicity(logP): 2.917

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold

Product Information

• Purity: 95%