methyl 2-(bromomethyl)-5-chlorobenzoate

• ChemBase ID: 288857
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: O=C(OC)c1cc(Cl)ccc1CBr
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1CBr
• InChI: InChI=1S/C9H8BrClO2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
• InChIKey: PVGXSSGKABOXTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(bromomethyl)-5-chlorobenzoate
• IUPAC Traditional name: methyl 2-(bromomethyl)-5-chlorobenzoate
• Synonyms: Methyl 2-bromomethyl-5-chloro-benzoate; Methyl 2-(bromomethyl)-5-chlorobenzoate

Database IDs

• CAS Number: 668262-52-0
• MDL Number: MFCD06804577
• PubChem SID: 180674388
• PubChem CID: 51358462

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.353505
• LogD (pH = 7.4): 3.353505
• Log P: 3.353505
• Molar Refractivity: 55.7385 cm^3
• Polarizability: 21.315395 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 96%; 98%