methyl 4-bromo-2-chlorobenzoate

• ChemBase ID: 242009
• Molecular Formular: C8H6BrClO2
• Molecular Mass: 249.48904
• Monoisotopic Mass: 247.92396911
• SMILES: c1(c(cc(cc1)Br)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1Cl)Br
• InChI: InChI=1S/C8H6BrClO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,1H3
• InChIKey: JSNXIWYWUKTWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 185312-82-7
• MDL Number: MFCD10566823
• PubChem SID: 164297919
• PubChem CID: 22058730

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: 19.624903 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.247

Product Information

• Purity: 95%; 95+%