4-fluoro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 41465
• Molecular Formular: C9H5FO2S
• Molecular Mass: 196.1982032
• Monoisotopic Mass: 195.99942862
• SMILES: c1(cc2c(s1)cccc2F)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)c(F)ccc2
• InChI: InChI=1S/C9H5FO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
• InChIKey: ZKADPMNICCXSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-fluoro-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-Fluoro-1-benzothiophene-2-carboxylic acid; 4-Fluorobenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 23967-57-9; 310466-37-6
• MDL Number: MFCD03425782
• PubChem SID: 162046228
• PubChem CID: 737855

CALCULATED PROPERTIES

• Acid pKa: 3.337498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6347821
• LogD (pH = 7.4): -0.63588965
• Log P: 2.7819948
• Molar Refractivity: 46.6548 cm^3
• Polarizability: 18.54908 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C; 217 - 220 °C; 217-220°C
• Hydrophobicity(logP): 3.207

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%