1,2,3,5-tetramethylbenzene

• ChemBase ID: 107113
• Molecular Formular: C10H14
• Molecular Mass: 134.21816
• Monoisotopic Mass: 134.10955045
• SMILES: Cc1cc(C)c(C)c(C)c1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C
• InChI: InChI=1S/C10H14/c1-7-5-8(2)10(4)9(3)6-7/h5-6H,1-4H3
• InChIKey: BFIMMTCNYPIMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,5-tetramethylbenzene
• IUPAC Traditional name: 1,2,3,5-tetramethylbenzene
• Synonyms: ISODURENE

Database IDs

• CAS Number: 527-53-7
• EC Number: 208-417-1
• PubChem SID: 162093684
• PubChem CID: 10695

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0269313
• LogD (pH = 7.4): 4.0269313
• Log P: 4.0269313
• Molar Refractivity: 46.2228 cm^3
• Polarizability: 17.45398 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C
• Boiling Point: 197.9°C
• Density: 0.891 g/ml

Safety Information

• RTECS: DC0475000

DETAILS

MP Biomedicals - 05202615

MP Biomedicals Rare Chemical collection