methyl 2-bromo-4-chlorobenzoate

• ChemBase ID: 288779
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: O=C(OC)c1ccc(Cl)cc1Br
• Canonical SMILES: COC(=O)c1ccc(cc1Br)Cl
• InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
• InChIKey: BIFARHLBYAKSSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-4-chlorobenzoate
• IUPAC Traditional name: methyl 2-bromo-4-chlorobenzoate
• Synonyms: Methyl 2-bromo-4-chlorobenzoate

Database IDs

• CAS Number: 57381-62-1
• MDL Number: MFCD10566822
• PubChem SID: 180674310
• PubChem CID: 15110995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.34952
• LogD (pH = 7.4): 3.34952
• Log P: 3.34952
• Molar Refractivity: 50.5109 cm^3
• Polarizability: 19.614262 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%