2-chloroethyl prop-2-enoate

• ChemBase ID: 143495
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: C=CC(=O)OCCCl
• Canonical SMILES: ClCCOC(=O)C=C
• InChI: InChI=1S/C5H7ClO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
• InChIKey: WHBAYNMEIXUTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl prop-2-enoate
• IUPAC Traditional name: 2-chloroethyl prop-2-enoate
• Synonyms: CEA; 2-Chloroethyl acrylate; 2-氯丙烯酸酯

Database IDs

• CAS Number: 2206-89-5
• EC Number: 218-619-1
• MDL Number: MFCD00045292
• PubChem SID: 162237714
• PubChem CID: 16627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5766646
• LogD (pH = 7.4): 1.5766646
• Log P: 1.5766646
• Molar Refractivity: 31.4038 cm^3
• Polarizability: 12.359724 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 138.2 °F; 59 °C
• Density: 1.125 g/mL at 25 °C
• Refractive Index: n20/D 1.125

Safety Information

• RTECS: AS6300000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-25-36-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS02; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H318-H400
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Contains: >100 ppm MEHQ as inhibitor
• Linear Formula: ClCH2CH2O(CO)CHCH2

DETAILS

Sigma Aldrich - 729817

Packaging
5 g in glass bottle