phenyl 2-phenylacetate

• ChemBase ID: 149817
• Molecular Formular: C14H12O2
• Molecular Mass: 212.24388
• Monoisotopic Mass: 212.08372962
• SMILES: c1ccc(cc1)CC(=O)Oc1ccccc1
• Canonical SMILES: O=C(Oc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: USVNNHYNCCJCCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-phenylacetate
• IUPAC Traditional name: phenyl 2-phenylacetate
• Synonyms: Phenyl phenylacetate; 苯乙酸苯酯

Database IDs

• CAS Number: 722-01-0
• MDL Number: MFCD00216650
• PubChem SID: 162243979; 24867563
• PubChem CID: 164721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4148467
• LogD (pH = 7.4): 3.4148467
• Log P: 3.4148467
• Molar Refractivity: 61.9123 cm^3
• Polarizability: 24.360487 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42 °C(lit.)
• Boiling Point: 158 °C/7 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 96%
• Linear Formula: C6H5CH2CO2C6H5

DETAILS

Sigma Aldrich - 440078

Packaging
25 g in glass bottle