methyl 3-bromo-4,5-dichlorobenzoate

• ChemBase ID: 288635
• Molecular Formular: C8H5BrCl2O2
• Molecular Mass: 283.9341
• Monoisotopic Mass: 281.88499676
• SMILES: O=C(OC)c1cc(Cl)c(Cl)c(Br)c1
• Canonical SMILES: COC(=O)c1cc(Cl)c(c(c1)Br)Cl
• InChI: InChI=1S/C8H5BrCl2O2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,1H3
• InChIKey: ANUDICAWMRTDOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-4,5-dichlorobenzoate
• IUPAC Traditional name: methyl 3-bromo-4,5-dichlorobenzoate
• Synonyms: Methyl 3-bromo-4,5-dichlorobenzoate

Database IDs

• CAS Number: 1160574-77-5
• MDL Number: MFCD11846093
• PubChem SID: 180674166
• PubChem CID: 50997983

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9535646
• LogD (pH = 7.4): 3.9535646
• Log P: 3.9535646
• Molar Refractivity: 55.3157 cm^3
• Polarizability: 21.647158 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%