methyl 3-(bromomethyl)-4-fluorobenzoate

• ChemBase ID: 249005
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: c1(cc(C(=O)OC)ccc1F)CBr
• Canonical SMILES: COC(=O)c1ccc(c(c1)CBr)F
• InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3
• InChIKey: LJNYXXWIWSCHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(bromomethyl)-4-fluorobenzoate
• IUPAC Traditional name: methyl 3-(bromomethyl)-4-fluorobenzoate
• Synonyms: methyl 3-(bromomethyl)-4-fluorobenzoate

Database IDs

• MDL Number: MFCD16036856
• PubChem SID: 164304915
• PubChem CID: 53419607

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: 19.188879 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%