(2,5-dimethylphenyl)(phenyl)methanone

• ChemBase ID: 56085
• Molecular Formular: C15H14O
• Molecular Mass: 210.27106
• Monoisotopic Mass: 210.10446507
• SMILES: c1cccc(c1)C(=O)c1c(ccc(C)c1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C15H14O/c1-11-8-9-12(2)14(10-11)15(16)13-6-4-3-5-7-13/h3-10H,1-2H3
• InChIKey: PJCBRWRFLHBSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethylphenyl)(phenyl)methanone
• IUPAC Traditional name: (2,5-dimethylphenyl)(phenyl)methanone
• Synonyms: (2,5-Dimethylphenyl)(phenyl)methanone; (2,5-dimethylphenyl)phenylmethanone

Database IDs

• CAS Number: 4044-60-4
• MDL Number: MFCD00008557
• PubChem SID: 162060848
• PubChem CID: 256066

CALCULATED PROPERTIES

• Polarizability: 25.562737 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4594417
• LogD (pH = 7.4): 4.4594417
• Log P: 4.4594417
• Molar Refractivity: 66.7159 cm^3

PROPERTIES

Physical Property

• Melting Point: 33 - 36°C
• Hydrophobicity(logP): 4.178

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%