naphthalene-1,2-diol

• ChemBase ID: 5251
• Molecular Formular: C10H8O2
• Molecular Mass: 160.16932
• Monoisotopic Mass: 160.0524295
• SMILES: Oc1ccc2c(c1O)cccc2
• Canonical SMILES: Oc1ccc2c(c1O)cccc2
• InChI: InChI=1S/C10H8O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,11-12H
• InChIKey: NXPPAOGUKPJVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalene-1,2-diol
• IUPAC Traditional name: 1,2-dihydroxynaphthalene
• Synonyms: NAPHTHALENE-1,2-DIOL; 1,2-Naphthalenediol; 1,2-Dihydroxynaphthalene; 1,2-萘二酚; 1,2-二羟基萘

Database IDs

• CAS Number: 574-00-5
• EC Number: 209-365-2
• MDL Number: MFCD00003959
• PubChem SID: 24853907; 99444081; 160968680
• PubChem CID: 11318

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.039399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3554673
• LogD (pH = 7.4): 2.345809
• Log P: 2.355592
• Molar Refractivity: 46.47 cm^3
• Polarizability: 19.076551 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.06
• LOG S: -2.35
• Solubility (Water): 7.10e-01 g/l

PROPERTIES

Physical Property

• Melting Point: 101-103 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

• Grade: technical grade
• Linear Formula: C10H6(OH)2

DETAILS

DrugBank - DB07610

Drug information: experimental

Sigma Aldrich - 232505

Packaging
250 mg in glass bottle