methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate

• ChemBase ID: 268400
• Molecular Formular: C11H9BrO2S
• Molecular Mass: 285.15696
• Monoisotopic Mass: 283.95066253
• SMILES: c1(c(c2c(s1)cccc2)CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1CBr)cccc2
• InChI: InChI=1S/C11H9BrO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6H2,1H3
• InChIKey: LJNQYZIGHTUFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate
• Synonyms: methyl 3-(bromomethyl)-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD16622107
• PubChem SID: 164324310
• PubChem CID: 21251535

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7579243
• LogD (pH = 7.4): 3.7579243
• Log P: 3.7579243
• Molar Refractivity: 64.0579 cm^3
• Polarizability: 25.460657 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 4.0

Product Information

• Purity: 95%