1,4-dimethoxynaphthalene

• ChemBase ID: 81293
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: O(c1ccc(c2ccccc12)OC)C
• Canonical SMILES: COc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C12H12O2/c1-13-11-7-8-12(14-2)10-6-4-3-5-9(10)11/h3-8H,1-2H3
• InChIKey: FWWRTYBQQDXLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxynaphthalene
• IUPAC Traditional name: 1,4-dimethoxynaphthalene
• Synonyms: 1,4-dimethoxynaphthalene; 1,4-Dimethoxynaphthalene; 1,4-二甲氧基萘

Database IDs

• CAS Number: 10075-62-4
• EC Number: 233-209-2
• MDL Number: MFCD00052378
• Beilstein Number: 2048082
• PubChem SID: 162068412; 24866176
• PubChem CID: 82337

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: 22.923864 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-85°C; 86-90 °C(lit.)
• Fluorescence: λex 318 nm; λem 394 nm in ethanol (1 mg/mL)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: 否
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.5% (HPLC); 96%; 97%
• Grade: for fluorescence; puriss.
• Empirical Formula (Hill Notation): C12H12O2

DETAILS

Sigma Aldrich - 468460

Packaging
1 g in glass bottle