1,3-dimethylnaphthalene

• ChemBase ID: 107530
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1cc2c(cccc2)c(C)c1
• Canonical SMILES: Cc1cc2ccccc2c(c1)C
• InChI: InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
• InChIKey: QHJMFSMPSZREIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylnaphthalene
• IUPAC Traditional name: 1,3-dimethylnaphthalene
• Synonyms: 1,3-DIMETHYLNAPHTHALENE; 1,3-Dimethylnaphthalene; 1,3-二甲基萘

Database IDs

• CAS Number: 575-41-7
• EC Number: 209-384-6
• MDL Number: MFCD00004036
• Beilstein Number: 2039378
• PubChem SID: 162094855; 24862802; 24893516
• PubChem CID: 11327

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

• Melting Point: -6--3 °C(lit.)
• Boiling Point: 128.3°C; 263 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.982 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.609; n20/D 1.609(lit.)

Safety Information

• RTECS: QJ4420000
• German water hazard class: 3
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• 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: ≥95.0% (GC); 96%
• Grade: analytical standard, for environmental analysis; purum
• Linear Formula: C10H6(CH3)2

DETAILS

MP Biomedicals - 05204082

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D170208

Packaging
5 g in glass bottle