2-hydroxy-3-phenoxypropyl prop-2-enoate

• ChemBase ID: 145024
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C=CC(=O)OCC(COc1ccccc1)O
• Canonical SMILES: C=CC(=O)OCC(COc1ccccc1)O
• InChI: InChI=1S/C12H14O4/c1-2-12(14)16-9-10(13)8-15-11-6-4-3-5-7-11/h2-7,10,13H,1,8-9H2
• InChIKey: HHQAGBQXOWLTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-phenoxypropyl prop-2-enoate
• IUPAC Traditional name: 2-hydroxy-3-phenoxypropyl prop-2-enoate
• Synonyms: 2-Hydroxy-3-phenoxypropyl acrylate; 2-丙烯酸-2-羟基-3-苯氧基丙酯

Database IDs

• CAS Number: 16969-10-1
• EC Number: 241-045-8
• MDL Number: MFCD00066300
• PubChem SID: 24865446; 162239234
• PubChem CID: 4443516

CALCULATED PROPERTIES

• Acid pKa: 13.636229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9258894
• LogD (pH = 7.4): 1.9258891
• Log P: 1.9258894
• Molar Refractivity: 58.5752 cm^3
• Polarizability: 23.209625 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 192.2 °F; 89 °C
• Density: 1.16 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.528(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Contains: 250 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2CH2CH(OH)CH2OC6H5

DETAILS

Sigma Aldrich - 407364

Packaging
100 mL in poly bottle