benzoyl benzoate

• ChemBase ID: 104136
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: O=C(OC(=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
• InChIKey: CHIHQLCVLOXUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzoyl benzoate
• IUPAC Traditional name: benzoic anhydride
• Synonyms: Benzoic anhydride; BENZOIC ANHYDRIDE; 苯甲酸酐

Database IDs

• CAS Number: 93-97-0
• EC Number: 202-291-1
• MDL Number: MFCD00003073
• Beilstein Number: 516726
• Merck Index: 141092
• PubChem SID: 24864062; 24847582; 162092434
• PubChem CID: 7167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7958295
• LogD (pH = 7.4): 3.7958295
• Log P: 3.7958295
• Molar Refractivity: 63.423 cm^3
• Polarizability: 24.381674 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42 °C(lit.); 39-43 °C; 40-44°C
• Boiling Point: 360°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.199; 1.199 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41; R:36/37/38
• Safety Statements: 26-37; 26-39; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%; ≥95.0% (NT); 98%
• Grade: purum
• Linear Formula: (C6H5CO)2O

DETAILS

MP Biomedicals - 05211652

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 385980

Packaging
100, 500 g in glass bottle

REFERENCES

• Reagent, in the presence of excess pyridine, for decarboxylation of ɑ-keto acids, giving good yields of aldehydes without Perkin condensation: J. Am. Chem. Soc., 87, 3780 (1965).
• In the presence of RuCl₃, tertiary amines are dealkylated and benzoylated to give N,N-disubstituted benzamides: J. Organomet. Chem., 252, C9 (1983).