3-[(trifluoromethyl)sulfanyl]benzoic acid

• ChemBase ID: 98461
• Molecular Formular: C8H5F3O2S
• Molecular Mass: 222.1843096
• Monoisotopic Mass: 221.99623506
• SMILES: S(c1cc(ccc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C8H5F3O2S/c9-8(10,11)14-6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
• InChIKey: IVGAPIVNQABETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(trifluoromethyl)sulfanyl]benzoic acid
• IUPAC Traditional name: 3-[(trifluoromethyl)sulfanyl]benzoic acid
• Synonyms: 3-(Trifluoromethylthio)benzoic acid; 3-((TrifluoroMethyl)thio)benzoic acid; 3-[(Trifluoromethyl)sulphanyl]benzoic acid; 3-Carboxyphenyl trifluoromethyl sulphide; 3-(Trifluoromethylthio)benzoic acid 98%; 3-(三氟甲基硫代)苯甲酸

Database IDs

• CAS Number: 946-65-6
• MDL Number: MFCD00236337
• PubChem SID: 24870636; 162084887
• PubChem CID: 688330

CALCULATED PROPERTIES

• Acid pKa: 3.9108682
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0043335
• LogD (pH = 7.4): 0.39161256
• Log P: 3.599555
• Molar Refractivity: 46.2997 cm^3
• Polarizability: 17.068378 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-74 °C(lit.); 71-74°C; 71-74°C

Safety Information

• Storage Warning: Irritant/Stench
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CF3SC6H4CO2H

DETAILS

Sigma Aldrich - 470090

Packaging
1 g in glass bottle
250 mg in glass bottle