6-hydroxynaphthalene-1-carboxylic acid

• ChemBase ID: 68685
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1(cccc2cc(ccc12)O)C(=O)O
• Canonical SMILES: Oc1ccc2c(c1)cccc2C(=O)O
• InChI: InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
• InChIKey: JCJUKCIXTRWAQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxynaphthalene-1-carboxylic acid
• IUPAC Traditional name: 6-hydroxynaphthalene-1-carboxylic acid
• Synonyms: 6-Hydroxy-1-naphthoic acid

Database IDs

• CAS Number: 2437-17-4
• MDL Number: MFCD00209983
• PubChem SID: 162034415
• PubChem CID: 5463800

CALCULATED PROPERTIES

• Acid pKa: 3.657133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.47650528
• LogD (pH = 7.4): -1.0072842
• Log P: 2.3167403
• Molar Refractivity: 51.7453 cm^3
• Polarizability: 20.760689 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%