phenyl prop-2-enoate

• ChemBase ID: 110853
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: C=CC(=O)Oc1ccccc1
• Canonical SMILES: C=CC(=O)Oc1ccccc1
• InChI: InChI=1S/C9H8O2/c1-2-9(10)11-8-6-4-3-5-7-8/h2-7H,1H2
• InChIKey: WRAQQYDMVSCOTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl prop-2-enoate
• IUPAC Traditional name: phenylacrylate
• Synonyms: Acrylic acid phenyl ester; Phenyl acrylate; PHENYL ACRYLATE; 丙烯酸苯酯

Database IDs

• CAS Number: 937-41-7
• EC Number: 213-329-1
• MDL Number: MFCD00048145
• Beilstein Number: 2041124
• PubChem SID: 162103034
• PubChem CID: 61242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5701332
• LogD (pH = 7.4): 2.5701332
• Log P: 2.5701332
• Molar Refractivity: 41.8381 cm^3
• Polarizability: 16.352713 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90°C/12mm
• Density: 1.076
• Refractive Index: 1.5210

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3082
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-37-57
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H315-H319-H335-H411-H401
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05216601

MP Biomedicals Rare Chemical collection

REFERENCES

• Aryl acrylates undergo the Baylis-Hillman reaction with aldehydes in the presence of 1,4-Diazabicyclo[2.2.2]octane, A14003 much more rapidly than alkyl acrylates. Reaction with a second molecule of aldehyde can occur to give a cyclic acetal product: Tetrahedron Lett., 37, 1715 (1996):