5-bromo-4-chloro-2-methoxybenzoic acid

• ChemBase ID: 90106
• Molecular Formular: C8H6BrClO3
• Molecular Mass: 265.48844
• Monoisotopic Mass: 263.91888373
• SMILES: Clc1c(cc(c(c1)OC)C(=O)O)Br
• Canonical SMILES: COc1cc(Cl)c(cc1C(=O)O)Br
• InChI: InChI=1S/C8H6BrClO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: DLTGYPSSHXBNQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-2-methoxybenzoic acid
• IUPAC Traditional name: 5-bromo-4-chloro-2-methoxybenzoic acid
• Synonyms: 4-Bromo-2-carboxy-5-chloroanisole; 5-Bromo-4-chloro-2-methoxybenzoic acid

Database IDs

• CAS Number: 95383-17-8
• MDL Number: MFCD09878363
• PubChem SID: 162076961
• PubChem CID: 20254938

CALCULATED PROPERTIES

• Acid pKa: 3.5916684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94256055
• LogD (pH = 7.4): -0.49997413
• Log P: 2.8459547
• Molar Refractivity: 52.205 cm^3
• Polarizability: 20.179842 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold