1,7-dimethylnaphthalene

• ChemBase ID: 88081
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1cccc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)ccc2
• InChI: InChI=1S/C12H12/c1-9-6-7-11-5-3-4-10(2)12(11)8-9/h3-8H,1-2H3
• InChIKey: SPUWFVKLHHEKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethylnaphthalene
• IUPAC Traditional name: 1,7-dimethylnaphthalene
• Synonyms: 1,7-Dimethylnaphthalene; 1,7-Dimethylnaphthalene; 1,7-二甲基萘

Database IDs

• CAS Number: 575-37-1
• EC Number: 209-382-5
• MDL Number: MFCD00060884
• Beilstein Number: 2039377
• PubChem SID: 24865504; 24865676; 162075121
• PubChem CID: 11326

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: 21.580431 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 263 °C(lit.); 263°C; 263°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.002 g/mL at 25 °C(lit.); 1.011
• Refractive Index: 1.6050; n20/D 1.605(lit.)

Safety Information

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

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544), CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

• Purity: ≥99.0% (GC); 97%; 99%
• Grade: puriss.
• Linear Formula: C10H6(CH3)2

DETAILS

Sigma Aldrich - 409901

Packaging
100, 500 mg in glass bottle