4-(bromomethyl)-3-methoxybenzoic acid

• ChemBase ID: 797972
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(C(=O)O)cc(c(cc1)CBr)OC
• Canonical SMILES: COc1cc(ccc1CBr)C(=O)O
• InChI: InChI=1S/C9H9BrO3/c1-13-8-4-6(9(11)12)2-3-7(8)5-10/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: ABXLSFUGXBXGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-methoxybenzoic acid
• IUPAC Traditional name: 4-(bromomethyl)-3-methoxybenzoic acid
• Synonyms: 4-Bromomethyl-3-methoxy-benzoic acid

Database IDs

• CAS Number: 118684-13-2

CALCULATED PROPERTIES

• Acid pKa: 3.8301702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5728331
• LogD (pH = 7.4): -1.0023721
• Log P: 2.245895
• Molar Refractivity: 52.6278 cm^3
• Polarizability: 19.869398 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%