methyl 3-(bromomethyl)-4-fluoro-1-benzothiophene-2-carboxylate

• ChemBase ID: 254105
• Molecular Formular: C11H8BrFO2S
• Molecular Mass: 303.1474232
• Monoisotopic Mass: 301.94124072
• SMILES: c1(c(sc2c1c(F)ccc2)C(=O)OC)CBr
• Canonical SMILES: COC(=O)c1sc2c(c1CBr)c(F)ccc2
• InChI: InChI=1S/C11H8BrFO2S/c1-15-11(14)10-6(5-12)9-7(13)3-2-4-8(9)16-10/h2-4H,5H2,1H3
• InChIKey: ZLVITCPACQIDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-4-fluoro-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(bromomethyl)-4-fluoro-1-benzothiophene-2-carboxylate
• Synonyms: methyl 3-(bromomethyl)-4-fluoro-1-benzothiophene-2-carboxylate

Database IDs

• MDL Number: MFCD18089365
• PubChem SID: 164310015
• PubChem CID: 50989105

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9006262
• LogD (pH = 7.4): 3.9006262
• Log P: 3.9006262
• Molar Refractivity: 64.2743 cm^3
• Polarizability: 25.268661 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 4.154

Product Information

• Purity: 95%