benzyl 2-phenylacetate

• ChemBase ID: 109729
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O=C(Cc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C15H14O2/c16-15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10H,11-12H2
• InChIKey: MIYFJEKZLFWKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-phenylacetate
• IUPAC Traditional name: benzyl 2-phenylacetate
• Synonyms: Benzyl phenylacetate; BENZYLPHENYL ACETATE; 苯乙酸苄酯

Database IDs

• CAS Number: 102-16-9
• EC Number: 203-008-4
• MDL Number: MFCD00022045
• PubChem SID: 162090488; 24900885
• PubChem CID: 60999
• FEMA ID: 2149
• Council of Europe Number: 232
• Flavis Number: 9.705

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4813614
• LogD (pH = 7.4): 3.4813614
• Log P: 3.4813614
• Molar Refractivity: 66.7473 cm^3
• Polarizability: 26.222952 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 317-319 °C(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 1.097 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.555(lit.)
• Organoleptic: honey; floral; sweet

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%
• Grade: Kosher
• Linear Formula: C6H5CH2CO2CH2C6H5

DETAILS

MP Biomedicals - 05212357

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W214906

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum