prop-2-enoyl prop-2-enoate

• ChemBase ID: 109508
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: C=CC(=O)OC(=O)C=C
• Canonical SMILES: C=CC(=O)OC(=O)C=C
• InChI: InChI=1S/C6H6O3/c1-3-5(7)9-6(8)4-2/h3-4H,1-2H2
• InChIKey: ARJOQCYCJMAIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-enoyl prop-2-enoate
• IUPAC Traditional name: prop-2-enoyl prop-2-enoate
• Synonyms: ACRYLIC ANHYDRIDE

Database IDs

• CAS Number: 2051-76-5
• EC Number: 218-128-2
• PubChem SID: 162095346
• PubChem CID: 74919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6667333
• LogD (pH = 7.4): 1.6667333
• Log P: 1.6667333
• Molar Refractivity: 31.3774 cm^3
• Polarizability: 12.175896 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: > 350°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64

DETAILS

MP Biomedicals - 05211355

MP Biomedicals Rare Chemical collection