methyl 4-(bromomethyl)-2-fluorobenzoate

• ChemBase ID: 237282
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: c1(c(cc(cc1)CBr)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)CBr
• InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-4H,5H2,1H3
• InChIKey: VPJNOBUHVFOGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(bromomethyl)-2-fluorobenzoate
• IUPAC Traditional name: methyl 4-(bromomethyl)-2-fluorobenzoate
• Synonyms: methyl 4-(bromomethyl)-2-fluorobenzoate

Database IDs

• MDL Number: MFCD11976782
• PubChem SID: 164293192
• PubChem CID: 18759821

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.892162
• LogD (pH = 7.4): 2.892162
• Log P: 2.892162
• Molar Refractivity: 51.1501 cm^3
• Polarizability: 19.19076 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 2.596

Product Information

• Purity: 95%