methyl 3-(bromomethyl)thiophene-2-carboxylate

• ChemBase ID: 271806
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: c1(c(ccs1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1CBr
• InChI: InChI=1S/C7H7BrO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,4H2,1H3
• InChIKey: INQCGTXAYKWHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)thiophene-2-carboxylate
• Synonyms: methyl 3-(bromomethyl)thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD08689596
• PubChem SID: 164327716
• PubChem CID: 10537693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6623416
• LogD (pH = 7.4): 2.6623416
• Log P: 2.6623416
• Molar Refractivity: 47.8236 cm^3
• Polarizability: 18.200953 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%