3-propoxybenzoic acid

• ChemBase ID: 25648
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1cc(OCCC)ccc1)O
• Canonical SMILES: CCCOc1cccc(c1)C(=O)O
• InChI: InChI=1S/C10H12O3/c1-2-6-13-9-5-3-4-8(7-9)10(11)12/h3-5,7H,2,6H2,1H3,(H,11,12)
• InChIKey: ZMXUPQVAIFGMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxybenzoic acid
• IUPAC Traditional name: 3-propoxybenzoic acid
• Synonyms: 3-Propoxybenzoic acid

Database IDs

• MDL Number: MFCD01993660
• PubChem SID: 160988955
• PubChem CID: 586799

CALCULATED PROPERTIES

• Acid pKa: 3.838565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6875303
• LogD (pH = 7.4): -0.89175856
• Log P: 2.3524878
• Molar Refractivity: 49.05 cm^3
• Polarizability: 18.861307 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.082

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%