4-hydroxynaphthalene-1-carboxylic acid

• ChemBase ID: 238095
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1(c2c(c(cc1)O)cccc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c2c1cccc2)O
• InChI: InChI=1S/C11H8O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H,(H,13,14)
• InChIKey: PSAGPCOTGOTBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: 4-hydroxynaphthalene-1-carboxylic acid
• Synonyms: 4-hydroxynaphthalene-1-carboxylic acid

Database IDs

• MDL Number: MFCD00094167
• PubChem SID: 164294005
• PubChem CID: 344291

CALCULATED PROPERTIES

• Acid pKa: 3.9478686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75708854
• LogD (pH = 7.4): -0.87651193
• Log P: 2.3167403
• Molar Refractivity: 51.7453 cm^3
• Polarizability: 20.76453 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%