2,7-dimethoxynaphthalene

• ChemBase ID: 79333
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: O(c1ccc2c(c1)cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OC
• InChI: InChI=1S/C12H12O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h3-8H,1-2H3
• InChIKey: PPKHAIRFQKFMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethoxynaphthalene
• IUPAC Traditional name: 2,7-dimethoxynaphthalene
• Synonyms: 2,7-Dimethoxynaphthalene; 2,7-Dimethoxynaphthalene; 2,7-二甲氧基萘

Database IDs

• CAS Number: 3469-26-9
• EC Number: 222-433-6
• MDL Number: MFCD00004064
• PubChem SID: 24852770; 162044096
• PubChem CID: 77021

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: 22.916292 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.); 137-140°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: C10H6(OCH3)2

DETAILS

Sigma Aldrich - 213152

Packaging
5 g in glass bottle