phenyl benzoate

• ChemBase ID: 109255
• Molecular Formular: C13H10O2
• Molecular Mass: 198.2173
• Monoisotopic Mass: 198.06807956
• SMILES: O=C(Oc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccccc1
• InChI: InChI=1S/C13H10O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H
• InChIKey: FCJSHPDYVMKCHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl benzoate
• IUPAC Traditional name: phenyl benzoate
• Synonyms: PHENYL BENZOATE; Phenyl benzoate; Benzoic acid phenyl ester; 安息香酸苯酯; 苯甲酸苯酯

Database IDs

• CAS Number: 93-99-2
• EC Number: 202-293-2
• MDL Number: MFCD00003072
• Beilstein Number: 1566346
• Merck Index: 147275
• PubChem SID: 24848534; 162094758; 24847623
• PubChem CID: 7169

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6346812
• LogD (pH = 7.4): 3.6346812
• Log P: 3.6346812
• Molar Refractivity: 57.8609 cm^3
• Polarizability: 22.487162 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C; 68-70 °C(lit.); 68-70°C; 69 - 72°C
• Boiling Point: 298-299 °C(lit.); 298-299°C
• Hydrophobicity(logP): 3.62

Safety Information

• RTECS: DH6299500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-38
• Safety Statements: 22-24/25; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H315
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 99%
• Grade: purum
• Linear Formula: C6H5CO2C6H5

DETAILS

MP Biomedicals - 05210346

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 142719

Packaging
100, 500 g in poly bottle
5 g in glass bottle