2-(3-methyl-1-benzothiophen-2-yl)acetic acid

• ChemBase ID: 83209
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: s1c(c(c2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1sc2c(c1C)cccc2
• InChI: InChI=1S/C11H10O2S/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: MFVMWBIORCNCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1-benzothiophen-2-yl)acetic acid
• IUPAC Traditional name: (3-methyl-1-benzothiophen-2-yl)acetic acid
• Synonyms: 3-Methylthianaphthene-2-acetic acid; 3-Methylbenzo[b]thiophene-2-acetic acid; 2-(3-methylbenzo[b]thiophen-2-yl)acetic acid; 3-甲基苯并[b]噻吩-2-乙酸

Database IDs

• CAS Number: 1505-52-8
• MDL Number: MFCD00052299
• PubChem SID: 162070328
• PubChem CID: 2779867

CALCULATED PROPERTIES

• Acid pKa: 5.180376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6435423
• LogD (pH = 7.4): 0.931418
• Log P: 3.1328797
• Molar Refractivity: 55.531 cm^3
• Polarizability: 22.437304 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-150°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%