6-hydroxynaphthalene-2-carbaldehyde

• ChemBase ID: 41775
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: c12c(cc(C=O)cc2)ccc(c1)O
• Canonical SMILES: O=Cc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C11H8O2/c12-7-8-1-2-10-6-11(13)4-3-9(10)5-8/h1-7,13H
• InChIKey: PRYNJOJHKYNLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxynaphthalene-2-carbaldehyde
• IUPAC Traditional name: 6-hydroxynaphthalene-2-carbaldehyde
• Synonyms: 6-Hydroxy-2-naphthaldehyde; 6-Hydroxynaphthalene-2-carboxaldehyde; 2-Formyl-6-hydroxynaphthalene

Database IDs

• CAS Number: 78119-82-1
• MDL Number: MFCD03427537
• PubChem SID: 162046538
• PubChem CID: 2764110

CALCULATED PROPERTIES

• Acid pKa: 9.370508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3716013
• LogD (pH = 7.4): 2.367064
• Log P: 2.3716595
• Molar Refractivity: 51.0731 cm^3
• Polarizability: 20.363989 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180 °C; 178-180°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%; 97%