methyl 3-methylthiophene-2-carboxylate

• ChemBase ID: 271807
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(C(=O)OC)c(ccs1)C
• Canonical SMILES: COC(=O)c1sccc1C
• InChI: InChI=1S/C7H8O2S/c1-5-3-4-10-6(5)7(8)9-2/h3-4H,1-2H3
• InChIKey: BRWROFVPMUPMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-methylthiophene-2-carboxylate
• Synonyms: methyl 3-methylthiophene-2-carboxylate; 3-Methylthiophene-2-carboxylic acid methyl ester; Methyl 3-methylthiophene-2-carboxylate; 3-甲基苯噻吩-2-羧酸甲酯

Database IDs

• CAS Number: 81452-54-2
• EC Number: 000-000-0
• MDL Number: MFCD00234332
• Beilstein Number: 116836
• PubChem SID: 164327717
• PubChem CID: 580757

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4030256
• LogD (pH = 7.4): 2.4030256
• Log P: 2.4030256
• Molar Refractivity: 40.0144 cm^3
• Polarizability: 15.220838 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 216-217°C
• Refractive Index: 1.5168
• Hydrophobicity(logP): 2.332

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 98%; 99%