1,5-dimethylnaphthalene

• ChemBase ID: 108091
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1cccc2c1cccc2C
• Canonical SMILES: Cc1cccc2c1cccc2C
• InChI: InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3
• InChIKey: SDDBCEWUYXVGCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethylnaphthalene
• IUPAC Traditional name: 1,5-dimethylnaphthalene
• Synonyms: 1,5-DIMETHYLNAPHTHALENE; 1,5-Dimethylnaphthalene; 1,5-二甲基萘

Database IDs

• CAS Number: 571-61-9
• EC Number: 209-338-5
• MDL Number: MFCD00004038
• Beilstein Number: 2039843
• PubChem SID: 24874672; 162095123; 24855126
• PubChem CID: 11306

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: 21.58103 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C(lit.); 78-82°C
• Boiling Point: 265-266 °C(lit.); 265-266°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

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

Product Information

• Purity: 96%; 98%; 99%
• Linear Formula: C10H6(CH3)2

DETAILS

MP Biomedicals - 05206054

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 528145

Legal Information
Product of BP Amoco

Sigma Aldrich - 251321

Packaging
100 mg in glass bottle