1,4-bis(3-methylphenyl)benzene

• ChemBase ID: 65151
• Molecular Formular: C20H18
• Molecular Mass: 258.35692
• Monoisotopic Mass: 258.14085058
• SMILES: c1cc(ccc1c1cc(ccc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C20H18/c1-15-5-3-7-19(13-15)17-9-11-18(12-10-17)20-8-4-6-16(2)14-20/h3-14H,1-2H3
• InChIKey: ISCJSNCUQHCZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(3-methylphenyl)benzene
• IUPAC Traditional name: 1,4-bis(3-methylphenyl)benzene
• Synonyms: 3',3''-Dimethyl-p-terphenyl

Database IDs

• CAS Number: 97295-31-3
• MDL Number: MFCD17019253
• PubChem SID: 162030890
• PubChem CID: 13466721

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.2945395
• LogD (pH = 7.4): 6.2945395
• Log P: 6.2945395
• Molar Refractivity: 86.4128 cm^3
• Polarizability: 36.191315 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false