1,6-dimethoxynaphthalene

• ChemBase ID: 153028
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: COc1ccc2c(c1)cccc2OC
• Canonical SMILES: COc1ccc2c(c1)cccc2OC
• InChI: InChI=1S/C12H12O2/c1-13-10-6-7-11-9(8-10)4-3-5-12(11)14-2/h3-8H,1-2H3
• InChIKey: RBUFUWIWCCOVOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethoxynaphthalene
• IUPAC Traditional name: 1,6-dimethoxynaphthalene
• Synonyms: 1,6-Dimethoxynaphthalene; 1,6-dimethoxyNaphthalene; 1,6-二甲氧基萘

Database IDs

• CAS Number: 3900-49-0
• EC Number: 000-000-0
• MDL Number: MFCD00086330
• Beilstein Number: 1945987
• PubChem SID: 162247168; 24880979
• PubChem CID: 296916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.64738
• LogD (pH = 7.4): 2.64738
• Log P: 2.64738
• Molar Refractivity: 55.4346 cm^3
• Polarizability: 22.920162 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.); 58-59°C
• Boiling Point: 123°C/0.8mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36/39
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98+%
• Linear Formula: C10H6(OCH3)2

DETAILS

Sigma Aldrich - 579254

Packaging
5 g in glass bottle