ethenyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 150047
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C=COC(=O)/C=C/c1ccccc1
• Canonical SMILES: C=COC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C11H10O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h2-9H,1H2
• InChIKey: WGXGKXTZIQFQFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethenyl (2E)-3-phenylprop-2-enoate; ethenyl 3-phenylprop-2-enoate
• IUPAC Traditional name: ethenyl (2E)-3-phenylprop-2-enoate; ethenyl 3-phenylprop-2-enoate
• Synonyms: Cinnamic acid vinyl ester; Vinyl cinnamate; 肉桂酸乙烯酯

Database IDs

• CAS Number: 3098-92-8
• MDL Number: MFCD00059324
• Beilstein Number: 2043181
• PubChem SID: 162244209; 24874653
• PubChem CID: 5371819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.019988
• LogD (pH = 7.4): 3.019988
• Log P: 3.019988
• Molar Refractivity: 51.5212 cm^3
• Polarizability: 19.896969 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125°C/7mm
• Flash Point: 110 °C; 132°C(269°F); 230 °F
• Density: 1.070
• Refractive Index: 1.5880

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 97%, stab. with ca 50ppm 4-methoxyphenol
• Contains: 50 ppm MEHQ as inhibitor
• Linear Formula: C6H5CH=CHCO2CH=CH2

DETAILS

Sigma Aldrich - 527904

Packaging
100 mL in poly bottle