1,2-dimethylnaphthalene

• ChemBase ID: 137744
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1ccc2ccccc2c1C
• Canonical SMILES: Cc1ccc2c(c1C)cccc2
• InChI: InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3
• InChIKey: QNLZIZAQLLYXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethylnaphthalene
• IUPAC Traditional name: 1,2-dimethylnaphthalene
• Synonyms: 1,2-Dimethylnaphthalene; 1,2-二甲基萘

Database IDs

• CAS Number: 573-98-8
• EC Number: 209-364-7
• MDL Number: MFCD00004035
• Beilstein Number: 2039376
• PubChem SID: 24865487; 24861997; 24862972; 162232005
• PubChem CID: 11317

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: 21.580366 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2--1 °C(lit.)
• Boiling Point: 266-267 °C(lit.); 266-267°C
• Flash Point: >110°C(230°F); 113 °C; 235 °F; 235.4 °F
• Density: 1.013; 1.013 g/mL at 25 °C(lit.)
• Refractive Index: 1.6160; n20/D 1.615(lit.); n20/D 1.616

Safety Information

• German water hazard class: 3
• Safety Statements: 23-24/25
• 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)

Product Information

• Purity: ≥90% (GC); 95%; 98%
• Grade: analytical standard, for environmental analysis; technical
• Linear Formula: C10H6(CH3)2

DETAILS

Sigma Aldrich - 360740

Packaging
1 g in glass bottle