6-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 87516
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: s1c(cc2c1cc(cc2)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)sc(c2)C(=O)O
• InChI: InChI=1S/C10H8O2S/c1-6-2-3-7-5-9(10(11)12)13-8(7)4-6/h2-5H,1H3,(H,11,12)
• InChIKey: KQRBOHOKLNORTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-Methyl-1-benzothiophene-2-carboxylic acid; 2-Carboxy-6-methyl-1-benzothiophene; 6-Methylbenzo[b]thiophene-2-carboxylic acid 99%

Database IDs

• CAS Number: 1467-86-3
• MDL Number: MFCD07377056
• PubChem SID: 162074556
• PubChem CID: 12813850

CALCULATED PROPERTIES

• Acid pKa: 3.324309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9929528
• LogD (pH = 7.4): -0.2681233
• Log P: 3.1527143
• Molar Refractivity: 51.4796 cm^3
• Polarizability: 20.598648 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243-244°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold