(2-methylphenyl)(phenyl)methanone

• ChemBase ID: 89440
• Molecular Formular: C14H12O
• Molecular Mass: 196.24448
• Monoisotopic Mass: 196.088815
• SMILES: O=C(c1c(cccc1)C)c1ccccc1
• Canonical SMILES: Cc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C14H12O/c1-11-7-5-6-10-13(11)14(15)12-8-3-2-4-9-12/h2-10H,1H3
• InChIKey: CKGKXGQVRVAKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylphenyl)(phenyl)methanone
• IUPAC Traditional name: (2-methylphenyl)(phenyl)methanone
• Synonyms: (2-Methylphenyl)(phenyl)methanone; 2-Methylbenzophenone 98%; o-METHYLBENZOPHENONE; Phenyl o-tolyl ketone; (2-methylphenyl)(phenyl)methanone; 2-Methylbenzophenone; 2-甲基苯甲酮; 2-甲基二苯甲酮

Database IDs

• CAS Number: 131-58-8
• EC Number: 205-032-0
• MDL Number: MFCD00008518
• Beilstein Number: 2045469
• Merck Index: 147317
• PubChem SID: 162076320; 24849684
• PubChem CID: 67230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9460201
• LogD (pH = 7.4): 3.9460201
• Log P: 3.9460201
• Molar Refractivity: 61.6747 cm^3
• Polarizability: 23.79737 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -18 - -16°C; -18°C; -18°C
• Boiling Point: 125-127 °C/0.3 mmHg(lit.); 309-311°C; 309-311°C
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.083 g/mL at 25 °C(lit.); 1.085
• Refractive Index: 1.5950; n20/D 1.5958(lit.)
• Hydrophobicity(logP): 3.679

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 23-36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: CH3C6H4COC6H5

DETAILS

MP Biomedicals - 05222092

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 157538

Packaging
5, 25 g in glass bottle

REFERENCES

• For a review of the Elbs reaction, in which 2-alkylbenzophenones are cyclized at high temperatures to anthracenes, see: Org. React., 1, 129 (1942).