1-benzyl-2-methylbenzene

• ChemBase ID: 8532
• Molecular Formular: C14H14
• Molecular Mass: 182.26096
• Monoisotopic Mass: 182.10955045
• SMILES: c1cccc(c1)Cc1c(cccc1)C
• Canonical SMILES: Cc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C14H14/c1-12-7-5-6-10-14(12)11-13-8-3-2-4-9-13/h2-10H,11H2,1H3
• InChIKey: PQTAUFTUHHRKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methylbenzene
• IUPAC Traditional name: 1-benzyl-2-methylbenzene
• Synonyms: 2-Methyldiphenylmethane

Database IDs

• CAS Number: 713-36-0
• MDL Number: MFCD00270116
• PubChem SID: 160971839
• PubChem CID: 69738

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.578461
• LogD (pH = 7.4): 4.578461
• Log P: 4.578461
• Molar Refractivity: 60.8364 cm^3
• Polarizability: 23.573874 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92°C/1mm
• Density: 0.99

Safety Information

• TSCA Listed: false

Product Information

• Purity: 98%