1,4-dimethylnaphthalene

• ChemBase ID: 109880
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1ccc(C)c2c1cccc2
• Canonical SMILES: Cc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3
• InChIKey: APQSQLNWAIULLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylnaphthalene
• IUPAC Traditional name: 1,4-dimethylnaphthalene
• Synonyms: 1,4-DIMETHYLNAPHTHALENE; 1,4-Dimethylnaphthalene; 1,4-二甲基萘

Database IDs

• CAS Number: 571-58-4
• EC Number: 209-335-9
• MDL Number: MFCD00004037
• Beilstein Number: 2039842
• PubChem SID: 162095686; 24863584; 24893517
• PubChem CID: 11304

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: 21.58076 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -18 °C(lit.); -18°C
• Boiling Point: 262-264 °C/751 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.016 g/ml; 1.016 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.613(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 95%
• Grade: analytical standard, for environmental analysis
• Linear Formula: C10H6(CH3)2

DETAILS

MP Biomedicals - 05212876

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D170305

Packaging
5, 25 g in glass bottle