methyl 2-benzoylbenzoate

• ChemBase ID: 152831
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: COC(=O)c1ccccc1C(=O)c1ccccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C15H12O3/c1-18-15(17)13-10-6-5-9-12(13)14(16)11-7-3-2-4-8-11/h2-10H,1H3
• InChIKey: NQSMEZJWJJVYOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-benzoylbenzoate
• IUPAC Traditional name: methyl 2-benzoylbenzoate
• Synonyms: Methyl 2-benzoylbenzoate; Methyl-2-benzoylbenzoate; 邻苯甲酰苯甲酸甲酯

Database IDs

• CAS Number: 606-28-0
• EC Number: 210-112-3
• MDL Number: MFCD00017187
• PubChem SID: 24879647; 162246974
• PubChem CID: 11816

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.436076
• LogD (pH = 7.4): 3.436076
• Log P: 3.436076
• Molar Refractivity: 68.6588 cm^3
• Polarizability: 26.395864 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5COC6H4CO2CH3

DETAILS

Sigma Aldrich - 559830

Packaging
25 g in glass bottle