2-bromoethyl prop-2-enoate

• ChemBase ID: 302289
• Molecular Formular: C5H7BrO2
• Molecular Mass: 179.01188
• Monoisotopic Mass: 177.96294146
• SMILES: C=CC(=O)OCCBr
• Canonical SMILES: BrCCOC(=O)C=C
• InChI: InChI=1S/C5H7BrO2/c1-2-5(7)8-4-3-6/h2H,1,3-4H2
• InChIKey: CDZAAIHWZYWBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoethyl prop-2-enoate
• IUPAC Traditional name: 2-bromoethyl prop-2-enoate
• Synonyms: Acrylic acid 2-bromoethyl ester; 2-Bromoethyl acrylate; 2-溴乙基 丙烯酸酯

Database IDs

• CAS Number: 4823-47-6
• EC Number: 000-000-0
• MDL Number: MFCD00013541
• Beilstein Number: 1749713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7621598
• LogD (pH = 7.4): 1.7621598
• Log P: 1.7621598
• Molar Refractivity: 34.3873 cm^3
• Polarizability: 13.376585 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-53°C/5mm

Safety Information

• RTECS: AS4810000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 94%, stab. with 0.1% 4-methoxyphenol