2-[(4-fluorophenyl)sulfanyl]acetic acid

• ChemBase ID: 9455
• Molecular Formular: C8H7FO2S
• Molecular Mass: 186.2033832
• Monoisotopic Mass: 186.01507868
• SMILES: c1cc(ccc1SCC(=O)O)F
• Canonical SMILES: OC(=O)CSc1ccc(cc1)F
• InChI: InChI=1S/C8H7FO2S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
• InChIKey: HQEROVXUKINLPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-fluorophenyl)sulfanyl]acetic acid; 2-[(4-fluorophenyl)sulfanyl]acetic acid
• Synonyms: (4-Fluorophenylthio)acetic acid; 2-(4-fluorophenylthio)acetic acid; (4-Fluorophenylthio)acetic acid; 2-[(4-fluorophenyl)thio]acetic acid; [(4-fluorophenyl)thio]acetic acid; 2-(4-Fluorophenylthio)acetic acid 97%; (4-氟苯基硫)乙酸

Database IDs

• CAS Number: 332-51-4
• MDL Number: MFCD00219825
• PubChem SID: 160972762
• PubChem CID: 736197

CALCULATED PROPERTIES

• Acid pKa: 3.5464656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.036146596
• LogD (pH = 7.4): -1.4501668
• Log P: 1.9108143
• Molar Refractivity: 45.2655 cm^3
• Polarizability: 17.299118 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-79°C; 76-79°C
• Partition Coefficient: 2.156

Safety Information

• Storage Warning: CORROSIVE; Corrosive
• 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: 95+%; 97%