5-bromo-2-ethoxybenzoic acid

• ChemBase ID: 21762
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: c1(C(=O)O)c(ccc(c1)Br)OCC
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C9H9BrO3/c1-2-13-8-4-3-6(10)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: ZCFIATVCNUJMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-ethoxybenzoic acid
• IUPAC Traditional name: 5-bromo-2-ethoxybenzoic acid
• Synonyms: 5-Bromo-2-ethoxybenzoic acid

Database IDs

• CAS Number: 60783-90-6
• MDL Number: MFCD02729212
• PubChem SID: 160985069
• PubChem CID: 5209920

CALCULATED PROPERTIES

• Acid pKa: 3.5639942
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6686441
• LogD (pH = 7.4): -0.7565501
• Log P: 2.598718
• Molar Refractivity: 52.1488 cm^3
• Polarizability: 19.961199 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false