2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoic acid

• ChemBase ID: 136899
• Molecular Formular: C14H14O6
• Molecular Mass: 278.25736
• Monoisotopic Mass: 278.07903817
• SMILES: CC(=C)C(=O)OCCOC(=O)c1ccccc1C(=O)O
• Canonical SMILES: CC(=C)C(=O)OCCOC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H14O6/c1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16/h3-6H,1,7-8H2,2H3,(H,15,16)
• InChIKey: FIQBJLHOPOSODG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoic acid
• IUPAC Traditional name: 2-({2-[(2-methylprop-2-enoyl)oxy]ethoxy}carbonyl)benzoic acid
• Synonyms: mono-2-(Methacryloyloxy)ethyl phthalate

Database IDs

• CAS Number: 27697-00-3
• EC Number: 248-616-0
• MDL Number: MFCD00066298
• PubChem SID: 162231166
• PubChem CID: 3709580

CALCULATED PROPERTIES

• Acid pKa: 3.0842965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38533542
• LogD (pH = 7.4): -0.6931817
• Log P: 2.770506
• Molar Refractivity: 69.7881 cm^3
• Polarizability: 26.896515 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.228 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38-41-43
• Safety Statements: 26-36/37/39

Product Information

• Contains: ~100 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: 2-[H2C=C(CH3)CO2CH2CH2O2C]C6H4CO2H