2,2,2-trichloroethyl prop-2-enoate

• ChemBase ID: 12146
• Molecular Formular: C5H5Cl3O2
• Molecular Mass: 203.451
• Monoisotopic Mass: 201.93551244
• SMILES: C(=O)(C=C)OCC(Cl)(Cl)Cl
• Canonical SMILES: C=CC(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C5H5Cl3O2/c1-2-4(9)10-3-5(6,7)8/h2H,1,3H2
• InChIKey: JYNDMWZEMQAWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloroethyl prop-2-enoate
• IUPAC Traditional name: 2,2,2-trichloroethyl prop-2-enoate
• Synonyms: 2,2,2-Trichloroethyl acrylate; Acrylic acid, 2,2,2-trichloroethyl ester

Database IDs

• CAS Number: 44925-09-9
• MDL Number: MFCD04038361
• PubChem SID: 160975453
• PubChem CID: 181750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4873307
• LogD (pH = 7.4): 2.4873307
• Log P: 2.4873307
• Molar Refractivity: 42.015 cm^3
• Polarizability: 16.257893 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 31.5°C/0.5mm
• Density: 1.376
• Refractive Index: 1.4738

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%