1-methyl-3-(3-methylphenyl)benzene

• ChemBase ID: 151303
• Molecular Formular: C14H14
• Molecular Mass: 182.26096
• Monoisotopic Mass: 182.10955045
• SMILES: Cc1cccc(c1)c1cccc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C14H14/c1-11-5-3-7-13(9-11)14-8-4-6-12(2)10-14/h3-10H,1-2H3
• InChIKey: GVEDOIATHPCYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(3-methylphenyl)benzene
• IUPAC Traditional name: 3,3'-dimethylbiphenyl
• Synonyms: m,m′-Bitoluene; 3,3′-Dimethylbiphenyl; 3,3'-DiMethyl-1,1'-biphenyl; m,m′-二甲苯; 3,3′-二甲基联苯

Database IDs

• CAS Number: 612-75-9
• EC Number: 210-319-9
• MDL Number: MFCD00008534
• PubChem SID: 24893461; 162245459
• PubChem CID: 11931

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.647314
• LogD (pH = 7.4): 4.647314
• Log P: 4.647314
• Molar Refractivity: 61.2766 cm^3
• Polarizability: 25.049004 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 5-7 °C(lit.)
• Boiling Point: 286 °C/713 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.999 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.594(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CH3C6H4C6H4CH3

DETAILS

Sigma Aldrich - D151009

Packaging
1, 10 g in glass bottle