methyl 3-methyl-1-benzothiophene-2-carboxylate

• ChemBase ID: 295909
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: Cc1c2ccccc2sc1C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1C)cccc2
• InChI: InChI=1S/C11H10O2S/c1-7-8-5-3-4-6-9(8)14-10(7)11(12)13-2/h3-6H,1-2H3
• InChIKey: FDBXIMKCWBPTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-methyl-1-benzothiophene-2-carboxylate
• Synonyms: 3-Methylbenzo[b]thiophene-2-carboxylic acid methyl ester; Methyl 3-methylthianaphthene-2-carboxylate; Methyl 3-methylbenzo[b]thiophene-2-carboxylate; 3-甲基苯噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 3133-81-1
• MDL Number: MFCD02683110
• PubChem SID: 180681440
• PubChem CID: 268658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4986084
• LogD (pH = 7.4): 3.4986084
• Log P: 3.4986084
• Molar Refractivity: 56.2487 cm^3
• Polarizability: 22.693722 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-105°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%