methyl 5-bromo-4-chloro-2-hydroxybenzoate

• ChemBase ID: 75832
• Molecular Formular: C8H6BrClO3
• Molecular Mass: 265.48844
• Monoisotopic Mass: 263.91888373
• SMILES: Oc1cc(c(cc1C(=O)OC)Br)Cl
• Canonical SMILES: COC(=O)c1cc(Br)c(cc1O)Cl
• InChI: InChI=1S/C8H6BrClO3/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3,11H,1H3
• InChIKey: DXRMNHFJAWRYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-chloro-2-hydroxybenzoate
• IUPAC Traditional name: methyl 5-bromo-4-chloro-2-hydroxybenzoate
• Synonyms: Methyl 5-bromo-4-chlorosalicylate; Methyl 5-bromo-4-chloro-2-hydroxybenzoate

Database IDs

• MDL Number: MFCD09800924
• PubChem SID: 162040750
• PubChem CID: 26370240

CALCULATED PROPERTIES

• Acid pKa: 8.5542965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.695575
• LogD (pH = 7.4): 3.666789
• Log P: 3.6959548
• Molar Refractivity: 52.4918 cm^3
• Polarizability: 20.338295 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant