methyl 4-(bromomethyl)-3-fluorobenzoate

• ChemBase ID: 244167
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: C(=O)(c1cc(c(cc1)CBr)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)CBr
• InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3
• InChIKey: OJBQAHZJVDWSFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(bromomethyl)-3-fluorobenzoate
• IUPAC Traditional name: methyl 4-(bromomethyl)-3-fluorobenzoate
• Synonyms: methyl 4-(bromomethyl)-3-fluorobenzoate; 4-BROMOMETHYL-3-FLUOROBENZOIC ACID METHYL ESTER

Database IDs

• CAS Number: 128577-47-9
• MDL Number: MFCD00273345
• PubChem SID: 164300077
• PubChem CID: 18766370

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: 19.189505 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%; 95+%; 98%