1,7-dimethoxynaphthalene

• ChemBase ID: 81195
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: O(c1cccc2ccc(cc12)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(OC)ccc2
• InChI: InChI=1S/C12H12O2/c1-13-10-7-6-9-4-3-5-12(14-2)11(9)8-10/h3-8H,1-2H3
• InChIKey: SNJIXGITYNNHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethoxynaphthalene
• IUPAC Traditional name: 1,7-dimethoxynaphthalene
• Synonyms: 1,7-dimethoxynaphthalene; 1,7-Dimethoxynaphthalene; 1,7-二甲氧基萘

Database IDs

• CAS Number: 5309-18-2
• MDL Number: MFCD00039590
• PubChem SID: 162068314; 24880814
• PubChem CID: 79197

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: 22.92023 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 289-290 °C(lit.)
• Density: 1.132 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.6160(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 575585

Packaging
5 g in glass bottle