1,6-dimethylnaphthalene

• ChemBase ID: 58499
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: c1c(cc2c(c1)c(ccc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)cccc2C
• InChI: InChI=1S/C12H12/c1-9-6-7-12-10(2)4-3-5-11(12)8-9/h3-8H,1-2H3
• InChIKey: CBMXCNPQDUJNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-dimethylnaphthalene
• IUPAC Traditional name: 1,6-dimethylnaphthalene
• Synonyms: 1,6-Dimethylnaphthalene; 1,6-Dimethylnaphthalene; 1,6-二甲基萘

Database IDs

• CAS Number: 575-43-9
• EC Number: 209-385-1
• MDL Number: MFCD00004039
• Beilstein Number: 1854429
• PubChem SID: 24865349; 24869400; 24855083; 162063262
• PubChem CID: 11328

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9895654
• LogD (pH = 7.4): 3.9895654
• Log P: 3.9895654
• Molar Refractivity: 52.5906 cm^3
• Polarizability: 21.580423 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -17--16 °C(lit.)
• Boiling Point: 265-266 °C(lit.)
• Flash Point: 112 °C; 233.6 °F
• Density: 1.002 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.606(lit.); n20/D 1.608

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: C10H6(CH3)2

DETAILS

Sigma Aldrich - 250937

Packaging
250 mg in glass bottle