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

• ChemBase ID: 249559
• Molecular Formular: C12H10BrFO2S
• Molecular Mass: 317.1740032
• Monoisotopic Mass: 315.95689078
• SMILES: c1(c(sc2c1c(F)ccc2)C(=O)OCC)CBr
• Canonical SMILES: CCOC(=O)c1sc2c(c1CBr)c(F)ccc2
• InChI: InChI=1S/C12H10BrFO2S/c1-2-16-12(15)11-7(6-13)10-8(14)4-3-5-9(10)17-11/h3-5H,2,6H2,1H3
• InChIKey: VLWGPIATBMFMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655904
• PubChem SID: 164305469
• PubChem CID: 4962485

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2574344
• LogD (pH = 7.4): 4.2574344
• Log P: 4.2574344
• Molar Refractivity: 69.0229 cm^3
• Polarizability: 27.078426 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 4.683

Product Information

• Purity: 95%