5-bromo-2-propoxybenzoic acid

• ChemBase ID: 21759
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(C(=O)O)c(ccc(c1)Br)OCCC
• Canonical SMILES: CCCOc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C10H11BrO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)
• InChIKey: XIKNXSROQAGMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02729272
• PubChem SID: 160985066
• PubChem CID: 4094424

CALCULATED PROPERTIES

• Acid pKa: 3.5635233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1907128
• LogD (pH = 7.4): -0.23418316
• Log P: 3.1212404
• Molar Refractivity: 56.6728 cm^3
• Polarizability: 21.76486 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false