naphthalene-1,7-diol

• ChemBase ID: 123337
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c12cc(ccc2cccc1O)O
• Canonical SMILES: Oc1ccc2c(c1)c(O)ccc2
• InChI: InChI=1S/C10H8O2/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h1-6,11-12H
• InChIKey: ZUVBIBLYOCVYJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,7-diol
• IUPAC Traditional name: napthalene-1,7-diol
• Synonyms: naphthalene-1,7-diol; 1,7-Naphthalenediol; 1,7-Dihydroxynaphthalene; 1,7-dihydroxyNaphthalene; 1,7-萘二酚; 1,7-二羟基萘

Database IDs

• CAS Number: 575-38-2
• EC Number: 209-383-0
• MDL Number: MFCD00035720
• Beilstein Number: 1908499
• PubChem SID: 24863509; 162217690; 24877557
• PubChem CID: 68462

CALCULATED PROPERTIES

• Acid pKa: 9.27942
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3555202
• LogD (pH = 7.4): 2.349919
• Log P: 2.355592
• Molar Refractivity: 46.47 cm^3
• Polarizability: 19.07485 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179 °C; 180-184 °C(lit.); 180-184°C
• Flash Point: 252 °C; 485.6 °F

Safety Information

• RTECS: QJ4746666
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥90% (HPLC); 95+%; 97%
• Grade: technical
• Linear Formula: C10H6(OH)2

DETAILS

Sigma Aldrich - 535486

Packaging
25 g in glass bottle