methyl 2-(bromomethyl)-3-fluorobenzoate

• ChemBase ID: 797960
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: c1(C(=O)OC)c(c(ccc1)F)CBr
• Canonical SMILES: COC(=O)c1cccc(c1CBr)F
• InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)6-3-2-4-8(11)7(6)5-10/h2-4H,5H2,1H3
• InChIKey: JZULUDYJULULLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-3-fluorobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-3-fluorobenzoate
• Synonyms: Methyl 2-bromomethyl-3-fluoro-benzoate

Database IDs

• CAS Number: 142314-72-5

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: 19.189808 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%