3-fluorothiophene-2-carboxylic acid

• ChemBase ID: 68019
• Molecular Formular: C5H3FO2S
• Molecular Mass: 146.1395232
• Monoisotopic Mass: 145.98377856
• SMILES: c1(c(ccs1)F)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1F
• InChI: InChI=1S/C5H3FO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
• InChIKey: WPHRBUAOSDHRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluorothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-fluorothiophene-2-carboxylic acid
• Synonyms: 3-Fluoro-2-thiophenecarboxylic acid; 2-Carboxy-3-fluorothiophene; 3-Fluorothiophene-2-carboxylic acid

Database IDs

• CAS Number: 32431-84-8
• MDL Number: MFCD03426911
• PubChem SID: 162033751
• PubChem CID: 819050

CALCULATED PROPERTIES

• Acid pKa: 4.1506186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.32088488
• LogD (pH = 7.4): -1.3800287
• Log P: 1.686412
• Molar Refractivity: 30.4205 cm^3
• Polarizability: 11.275975 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.995
• Hydrophobicity(logP): 1.489

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%