2,7-dimethylnaphthalene

• ChemBase ID: 8461
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: c1(C)cc2c(cc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(cc2)C
• InChI: InChI=1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
• InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethylnaphthalene
• IUPAC Traditional name: 2,7-dimethylnaphthalene
• Synonyms: 2,7-Dimethylnaphthalene; 2,7-Dimethylnaphthalene; 2,7-二甲基萘

Database IDs

• CAS Number: 582-16-1
• EC Number: 209-477-1
• MDL Number: MFCD00004121
• Beilstein Number: 1852737
• PubChem SID: 24856917; 160971768
• PubChem CID: 11396

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: 21.579836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.); 96-98°C; 96-98°C
• Boiling Point: 262-264°C; 263 °C(lit.); 263°C

Safety Information

• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

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

Product Information

• Purity: 99%
• Linear Formula: C10H6(CH3)2

DETAILS

Sigma Aldrich - 279919

Packaging
1 g in glass bottle
250 mg in glass bottle