naphthalene-1,6-diol

• ChemBase ID: 5302
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: c12cc(ccc2c(O)ccc1)O
• Canonical SMILES: Oc1ccc2c(c1)cccc2O
• InChI: InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H
• InChIKey: FZZQNEVOYIYFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,6-diol
• IUPAC Traditional name: 1,6-dihydroxynaphthalene; 1,6-dihydroxy naphthalene
• Synonyms: 1,6-Naphthalenediol; 1,6-Dihydroxynaphthalene; 1,6-DIHYDROXY NAPHTHALENE; 1,6-Dihydroxynaphthalene; 1,6-萘二酚; 1,6-二羟基萘

Database IDs

• CAS Number: 575-44-0
• EC Number: 209-386-7
• MDL Number: MFCD00003981
• Beilstein Number: 1939032
• PubChem SID: 24856565; 160968731; 99444132; 24863499
• PubChem CID: 68463

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.441445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3555424
• LogD (pH = 7.4): 2.351678
• Log P: 2.355592
• Molar Refractivity: 46.47 cm^3
• Polarizability: 19.074783 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.99
• LOG S: -2.38
• Solubility (Water): 6.64e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 130-133 °C(lit.); 136-140 °C; 136-140°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: QJ4743333
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 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: ≥97.0% (HPLC); 95+%; 97%; 97+%; 99%
• Grade: purum
• Linear Formula: C10H6(OH)2

DETAILS

MP Biomedicals - 05203028

MP Biomedicals Rare Chemical collection

DrugBank - DB07661

Drug information: experimental

Sigma Aldrich - 274127

Packaging
50, 250 g in poly bottle

Sigma Aldrich - 37738

Caution
may discolor to gray or brown on storage