2-{3-[(trifluoromethyl)sulfanyl]phenyl}acetic acid

• ChemBase ID: 9330
• Molecular Formular: C9H7F3O2S
• Molecular Mass: 236.2108896
• Monoisotopic Mass: 236.01188512
• SMILES: c1cc(cc(c1)CC(=O)O)SC(F)(F)F
• Canonical SMILES: OC(=O)Cc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: FSTITWGTGMPLTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
• IUPAC Traditional name: {3-[(trifluoromethyl)sulfanyl]phenyl}acetic acid
• Synonyms: 3-(Trifluoromethylthio)phenylacetic acid; 3-(Trifluoromethylthio)phenylacetic acid; {3-[(Trifluoromethyl)sulphanyl]phenyl}acetic acid; 3-(Trifluoromethylthio)phenylacetic acid 98%; 3-(三氟甲硫基)苯醋酸

Database IDs

• CAS Number: 239080-04-7
• EC Number: None
• MDL Number: MFCD00236350
• PubChem SID: 160972637
• PubChem CID: 2777897

CALCULATED PROPERTIES

• Acid pKa: 3.7445257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8239331
• LogD (pH = 7.4): 0.29273742
• Log P: 3.5797203
• Molar Refractivity: 50.3511 cm^3
• Polarizability: 18.876722 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%