methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate

• ChemBase ID: 75585
• Molecular Formular: C8H5Br2ClO3
• Molecular Mass: 344.3845
• Monoisotopic Mass: 341.8293957
• SMILES: Brc1c(c(c(c(c1)C(=O)OC)O)Br)Cl
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1O)Br)Cl
• InChI: InChI=1S/C8H5Br2ClO3/c1-14-8(13)3-2-4(9)6(11)5(10)7(3)12/h2,12H,1H3
• InChIKey: GZRLWDKMFBMBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
• IUPAC Traditional name: methyl 3,5-dibromo-4-chloro-2-hydroxybenzoate
• Synonyms: Methyl 3,5-dibromo-4-chlorosalicylate; Methyl 4-chloro-3,5-dibromo-2-hydroxybenzoate 98%

Database IDs

• MDL Number: MFCD09475886
• PubChem SID: 162040503
• PubChem CID: 26369957

CALCULATED PROPERTIES

• Acid pKa: 7.248103
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4570937
• LogD (pH = 7.4): 4.0870214
• Log P: 4.4647074
• Molar Refractivity: 60.1146 cm^3
• Polarizability: 23.503468 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant