3-bromo-4-ethoxybenzoic acid

• ChemBase ID: 21777
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: C(=O)(c1cc(c(cc1)OCC)Br)O
• Canonical SMILES: CCOc1ccc(cc1Br)C(=O)O
• InChI: InChI=1S/C9H9BrO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: XCKMWULLKHQZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-ethoxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-ethoxybenzoic acid
• Synonyms: 3-Bromo-4-ethoxybenzoic acid

Database IDs

• CAS Number: 24507-29-7
• MDL Number: MFCD01143606
• PubChem SID: 160985084
• PubChem CID: 3116194

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.3079567
• LogD (pH = 7.4): -0.41441706
• Log P: 2.598718
• Molar Refractivity: 52.1488 cm^3
• Polarizability: 19.965704 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.2295485
• H Acceptors: 3
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false