3-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 295945
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: Cc1c2ccccc2sc1C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
• InChIKey: YVKLUKXESFJRCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Methylthianaphthene-2-carboxylic acid; 3-Methylbenzo[b]thiophene-2-carboxylic acid; 3-甲基苯并[b]噻吩-2-羧酸

Database IDs

• CAS Number: 3133-78-6
• MDL Number: MFCD01830305
• PubChem SID: 180681476
• PubChem CID: 821868

CALCULATED PROPERTIES

• Acid pKa: 3.1546683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83295655
• LogD (pH = 7.4): -0.30036715
• Log P: 3.1527143
• Molar Refractivity: 51.4796 cm^3
• Polarizability: 20.595942 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 241-244°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%