naphthalene-2,6-diol

• ChemBase ID: 149961
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c1cc(cc2c1cc(cc2)O)O
• Canonical SMILES: Oc1ccc2c(c1)ccc(c2)O
• InChI: InChI=1S/C10H8O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6,11-12H
• InChIKey: MNZMMCVIXORAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-2,6-diol
• IUPAC Traditional name: 2,6-naphthalenediol
• Synonyms: 2,6-Naphthalenediol; 2,6-Dihydroxynaphthalene; 2,6-Naphthalenediol; Naphthalene-2,6-diol; 2,6-萘二酚; 2,6-二羟基萘

Database IDs

• CAS Number: 581-43-1
• EC Number: 209-465-6
• MDL Number: MFCD00004082
• Beilstein Number: 1238082
• PubChem SID: 24856658; 162244123; 24863516
• PubChem CID: 93552

CALCULATED PROPERTIES

• Acid pKa: 9.492978
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3555481
• LogD (pH = 7.4): 2.3521142
• Log P: 2.355592
• Molar Refractivity: 46.47 cm^3
• Polarizability: 19.07098 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C; 223-225 °C(lit.); 223-225°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (HPLC); 97%; 98%
• Grade: purum
• Linear Formula: C10H6(OH)2

DETAILS

Sigma Aldrich - 275603

Packaging
5 g in poly bottle