1,8-dimethylnaphthalene

• ChemBase ID: 145716
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1cccc2c1c(ccc2)C
• Canonical SMILES: Cc1cccc2c1c(C)ccc2
• InChI: InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3
• InChIKey: XAABPYINPXYOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dimethylnaphthalene
• IUPAC Traditional name: 1,8-dimethylnaphthalene
• Synonyms: 1,8-Dimethylnaphthalene; 1,8-二甲基萘

Database IDs

• CAS Number: 569-41-5
• EC Number: 209-314-4
• MDL Number: MFCD00004040
• Beilstein Number: 2039841
• PubChem SID: 24869401; 162239919; 24857052
• PubChem CID: 11287

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: 21.581049 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.)
• Boiling Point: 270 °C(lit.)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 282537

Packaging
1 g in glass bottle