naphthalene-1,3-diol

• ChemBase ID: 102634
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: Oc1cc(O)c2ccccc2c1
• Canonical SMILES: Oc1cc2ccccc2c(c1)O
• InChI: InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H
• InChIKey: XOOMNEFVDUTJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,3-diol
• IUPAC Traditional name: naphthalene-1,3-diol
• Synonyms: 1,3-Dihydroxynaphthalene; 1,3-Naphthalenediol; NAPHTHORESORCINOL; 1,3-Dihydroxynaphthalene; Naphthoresorcinol; 1,3-dihydroxyNaphthalene; 1,3-萘二酚; 间萘二酚; 1,3-二羟基萘

Database IDs

• CAS Number: 132-86-5
• EC Number: 205-079-7
• MDL Number: MFCD00003965
• Beilstein Number: 2044002
• Merck Index: 146396
• PubChem SID: 24886106; 162089962; 24897775
• PubChem CID: 8601

CALCULATED PROPERTIES

• Acid pKa: 8.930055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3554316
• LogD (pH = 7.4): 2.3430321
• Log P: 2.355592
• Molar Refractivity: 46.47 cm^3
• Polarizability: 19.075228 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to tan crystalline
• Melting Point: 123-125 °C(lit.); 123-126°C; 124-125 °C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Light Sensitive
• RTECS: QJ4725000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-68
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-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: ~95%; ≥97.0%; ≥97.0% (HPLC); ≥99%; 97%; 98%; 99%
• Quality: for spectrophotometric det. of glucuronic acid according to Tollens
• Linear Formula: C10H6(OH)2

DETAILS

MP Biomedicals - 02102409

Light brown crystals.
Purity: ~95%
Potent inhibitor of prostaglandin synthetase. Reagent for determination of serine and glucuronic acid.

Sigma Aldrich - 145297

Application
Synthon used in the preparation of divinylnaphthalenes1 and naphthodipyrans.2