methyl 2-(bromomethyl)-4-fluorobenzoate

• ChemBase ID: 802741
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: c1(C(=O)OC)c(cc(cc1)F)CBr
• Canonical SMILES: COC(=O)c1ccc(cc1CBr)F
• InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3
• InChIKey: DAYFMDZWYCRYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-4-fluorobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-4-fluorobenzoate
• Synonyms: 2-(BROMOMETHYL)-4-FLUORO-BENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 157652-28-3

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: 19.189198 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%