1-methyl-3-phenylbenzene

• ChemBase ID: 80153
• Molecular Formular: C13H12
• Molecular Mass: 168.23438
• Monoisotopic Mass: 168.09390038
• SMILES: Cc1cccc(c1)c1ccccc1
• Canonical SMILES: Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H12/c1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: NPDIDUXTRAITDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-phenylbenzene
• IUPAC Traditional name: 3-methylbiphenyl
• Synonyms: 3-Methylbiphenyl; 3-Phenyltoluene; 3-Phenyltoluene; 3-Methylbiphenyl; 3-Methylbiphenyl; 3-甲基联苯; 3-苯基甲苯; 3-甲基联苯

Database IDs

• CAS Number: 643-93-6
• EC Number: 211-404-3
• MDL Number: MFCD00008533
• Beilstein Number: 2039658
• PubChem SID: 162067273; 24898433
• PubChem CID: 12564

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1338925
• LogD (pH = 7.4): 4.1338925
• Log P: 4.1338925
• Molar Refractivity: 56.2354 cm^3
• Polarizability: 23.294224 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 4-5 °C(lit.); 4-5°C; 4-5°C
• Boiling Point: 272 °C(lit.); 272°C; 272°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.014; 1.018 g/mL at 25 °C(lit.)
• Refractive Index: 1.6020; n20/D 1.602(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%
• Linear Formula: C6H5C6H4CH3

DETAILS

Sigma Aldrich - P36401

Packaging
1, 5 g in glass bottle