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

• ChemBase ID: 97292
• Molecular Formular: C9H7F3O2S
• Molecular Mass: 236.2108896
• Monoisotopic Mass: 236.01188512
• SMILES: FC(c1cccc(c1)SCC(=O)O)(F)F
• Canonical SMILES: OC(=O)CSc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
• InChIKey: YBUZSRSMQIEFBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(trifluoromethyl)phenyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(trifluoromethyl)phenyl]sulfanyl}acetic acid
• Synonyms: [4-(Trifluoromethyl)phenylthio]acetic acid; 3-(Trifluoromethyl)phenylthioacetic acid; {[3-(trifluoromethyl)phenyl]thio}acetic acid; [4-(三氟甲基)苯硫基]乙酸

Database IDs

• CAS Number: 349-83-7; 102582-93-4
• MDL Number: MFCD00236351; MFCD00052114
• PubChem SID: 162083903
• PubChem CID: 2801046

CALCULATED PROPERTIES

• Acid pKa: 3.6373153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78661335
• LogD (pH = 7.4): -0.68369013
• Log P: 2.6459608
• Molar Refractivity: 51.0228 cm^3
• Polarizability: 18.852974 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118°C; 19 - 21°C
• Hydrophobicity(logP): 2.865

Safety Information

• Storage Warning: Corrosive/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 95%