4-hydroxynaphthalene-1-carbaldehyde

• ChemBase ID: 6649
• Molecular Formular: C11H8O2
• Molecular Mass: 172.18002
• Monoisotopic Mass: 172.0524295
• SMILES: c1c(c2c(c(c1)O)cccc2)C=O
• Canonical SMILES: O=Cc1ccc(c2c1cccc2)O
• InChI: InChI=1S/C11H8O2/c12-7-8-5-6-11(13)10-4-2-1-3-9(8)10/h1-7,13H
• InChIKey: LORPDGZOLAPNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxynaphthalene-1-carbaldehyde
• IUPAC Traditional name: 4-hydroxynaphthalene-1-carbaldehyde
• Synonyms: 4-Hydroxy-1-naphthaldehyde; 4-Hydroxy-1-naphthaldehyde; 4-羟基-1-萘甲醛

Database IDs

• CAS Number: 7770-45-8
• MDL Number: MFCD00053486
• PubChem SID: 24847990; 160969956
• PubChem CID: 344290

CALCULATED PROPERTIES

• Acid pKa: 6.962094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3570306
• LogD (pH = 7.4): 1.806891
• Log P: 2.3716595
• Molar Refractivity: 51.0731 cm^3
• Polarizability: 20.370173 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176-178°C; 179-182 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: HOC10H7CHO

DETAILS

Sigma Aldrich - 131067

Packaging
1, 5 g in glass bottle