1,6,7-trimethylnaphthalene

• ChemBase ID: 111492
• Molecular Formular: C13H14
• Molecular Mass: 170.25026
• Monoisotopic Mass: 170.10955045
• SMILES: Cc1cc2c(cc1C)c(C)ccc2
• Canonical SMILES: Cc1cc2c(cc1C)cccc2C
• InChI: InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3
• InChIKey: JBXULKRNHAQMAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6,7-trimethylnaphthalene
• IUPAC Traditional name: 2,3,5-trimethylnaphthalene
• Synonyms: 2,3,5-TRIMETHYLNAPHTHALENE

Database IDs

• CAS Number: 2245-38-7
• EC Number: 218-833-5
• PubChem SID: 162097159
• PubChem CID: 16732

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.502987
• LogD (pH = 7.4): 4.502987
• Log P: 4.502987
• Molar Refractivity: 57.6318 cm^3
• Polarizability: 23.33522 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.608 g/ml

DETAILS

MP Biomedicals - 05219488

MP Biomedicals Rare Chemical collection