4-fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 254775
• Molecular Formular: C9H7FO2S
• Molecular Mass: 198.2140832
• Monoisotopic Mass: 198.01507868
• SMILES: S1C(Cc2c1cccc2F)C(=O)O
• Canonical SMILES: OC(=O)C1Sc2c(C1)c(F)ccc2
• InChI: InChI=1S/C9H7FO2S/c10-6-2-1-3-7-5(6)4-8(13-7)9(11)12/h1-3,8H,4H2,(H,11,12)
• InChIKey: JEIXALQAHZPUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-fluoro-2,3-dihydro-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08691380
• PubChem SID: 164310685
• PubChem CID: 16228647

CALCULATED PROPERTIES

• Acid pKa: 3.451322
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.124238625
• LogD (pH = 7.4): -1.226701
• Log P: 2.1626592
• Molar Refractivity: 48.3204 cm^3
• Polarizability: 18.415516 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%