methyl 4-bromo-2-fluorobenzoate

• ChemBase ID: 241343
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: c1(c(cc(cc1)Br)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)Br
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
• InChIKey: DLILIUSWDLJMCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2-fluorobenzoate
• IUPAC Traditional name: methyl 4-bromo-2-fluorobenzoate
• Synonyms: methyl 4-bromo-2-fluorobenzoate

Database IDs

• CAS Number: 179232-29-2
• MDL Number: MFCD06203731
• PubChem SID: 164297253
• PubChem CID: 11345311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8881774
• LogD (pH = 7.4): 2.8881774
• Log P: 2.8881774
• Molar Refractivity: 45.9225 cm^3
• Polarizability: 17.491255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%; 95+%