methyl 5-(bromomethyl)thiophene-2-carboxylate

• ChemBase ID: 33644
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: c1(sc(cc1)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(s1)CBr
• InChI: InChI=1S/C7H7BrO2S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3
• InChIKey: GFOPHLFSDVVYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(bromomethyl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(bromomethyl)thiophene-2-carboxylate
• Synonyms: Methyl 5-(bromomethyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 108499-32-7
• MDL Number: MFCD09834150
• PubChem SID: 160996951
• PubChem CID: 11424851

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.794781
• LogD (pH = 7.4): 2.794781
• Log P: 2.794781
• Molar Refractivity: 47.6077 cm^3
• Polarizability: 18.203201 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.615

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%