naphthalene-1,8-diol

• ChemBase ID: 70586
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c1(cccc2cccc(c12)O)O
• Canonical SMILES: Oc1cccc2c1c(O)ccc2
• InChI: InChI=1S/C10H8O2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6,11-12H
• InChIKey: OENHRRVNRZBNNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,8-diol
• IUPAC Traditional name: naphthalene-1,8-diol
• Synonyms: Naphthalene-1,8-diol

Database IDs

• CAS Number: 569-42-6
• MDL Number: MFCD00042701
• PubChem SID: 162036301
• PubChem CID: 68438

CALCULATED PROPERTIES

• Acid pKa: 8.922045
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3554287
• LogD (pH = 7.4): 2.34279
• Log P: 2.355592
• Molar Refractivity: 46.47 cm^3
• Polarizability: 19.078844 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.982

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%