2,3-dimethylnaphthalene

• ChemBase ID: 107145
• Molecular Formular: C12H12
• Molecular Mass: 156.22368
• Monoisotopic Mass: 156.09390038
• SMILES: Cc1cc2c(cccc2)cc1C
• Canonical SMILES: Cc1cc2ccccc2cc1C
• InChI: InChI=1S/C12H12/c1-9-7-11-5-3-4-6-12(11)8-10(9)2/h3-8H,1-2H3
• InChIKey: WWGUMAYGTYQSGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylnaphthalene
• IUPAC Traditional name: 2,3-dimethylnaphthalene
• Synonyms: 2,3-DIMETHYLNAPHTHALENE; 2,3-Dimethylnaphthalene; Guaiene; 2,3-二甲基萘

Database IDs

• CAS Number: 581-40-8
• EC Number: 209-463-5
• MDL Number: MFCD00004119
• Beilstein Number: 1852621
• PubChem SID: 24893518; 162093687; 24865558
• PubChem CID: 11386

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: 21.57978 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-104 °C; 103-104 °C(lit.); 103-106°C
• Boiling Point: 265-268°C; 269 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H413
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: C10H6(CH3)2

DETAILS

MP Biomedicals - 05202723

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D170801

Packaging
1 g in glass bottle