methyl 2-(bromomethyl)-5-fluorobenzoate

• ChemBase ID: 118526
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: c1(C(=O)OC)c(ccc(c1)F)CBr
• Canonical SMILES: COC(=O)c1cc(F)ccc1CBr
• InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
• InChIKey: MWSNENBHAODEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-5-fluorobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-5-fluorobenzoate
• Synonyms: methyl 2-(bromomethyl)-5-fluorobenzoate; METHYL 2-BROMOMETHYL-5-FLUORO-BENZOATE

Database IDs

• CAS Number: 138786-65-9
• MDL Number: MFCD04114323
• PubChem SID: 162099110
• PubChem CID: 15155455

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: 19.189873 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Partition Coefficient: 2.967
• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%; 95+%; 98%