methyl 4-bromo-6-chloro-2-methylbenzoate

• ChemBase ID: 290055
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: COC(=O)c1c(Cl)cc(Br)cc1C
• Canonical SMILES: COC(=O)c1c(C)cc(cc1Cl)Br
• InChI: InChI=1S/C9H8BrClO2/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4H,1-2H3
• InChIKey: KOVCJLYSMXZNDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-6-chloro-2-methylbenzoate
• IUPAC Traditional name: methyl 4-bromo-6-chloro-2-methylbenzoate
• Synonyms: Methyl 4-bromo-2-chloro-6-methylbenzoate

Database IDs

• CAS Number: 877149-10-5
• MDL Number: MFCD09260942
• PubChem SID: 180675586
• PubChem CID: 45480505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8629415
• LogD (pH = 7.4): 3.8629415
• Log P: 3.8629415
• Molar Refractivity: 55.5521 cm^3
• Polarizability: 21.356949 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%