4-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 292765
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: Cc1cccc2c1cc(s2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1)c(C)ccc2
• InChI: InChI=1S/C10H8O2S/c1-6-3-2-4-8-7(6)5-9(13-8)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: OCANRQFAJMJHTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-Methylbenzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 1735-13-3
• MDL Number: MFCD00514602
• PubChem SID: 180678296
• PubChem CID: 605988

CALCULATED PROPERTIES

• Acid pKa: 3.3395991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0075021
• LogD (pH = 7.4): -0.26469323
• Log P: 3.1527143
• Molar Refractivity: 51.4796 cm^3
• Polarizability: 20.599562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%