ethyl 2,2-dibromoacetate

• ChemBase ID: 295874
• Molecular Formular: C4H6Br2O2
• Molecular Mass: 245.89724
• Monoisotopic Mass: 243.87345343
• SMILES: CCOC(=O)C(Br)Br
• Canonical SMILES: CCOC(=O)C(Br)Br
• InChI: InChI=1S/C4H6Br2O2/c1-2-8-4(7)3(5)6/h3H,2H2,1H3
• InChIKey: NIJGVVHCUXNSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dibromoacetate
• IUPAC Traditional name: ethyl 2,2-dibromoacetate
• Synonyms: Dibromoacetic acid ethyl ester; Ethyl dibromoacetate; 二溴乙酸乙酯

Database IDs

• CAS Number: 617-33-4
• EC Number: 210-510-7
• MDL Number: MFCD00041718
• PubChem SID: 180681405
• PubChem CID: 69237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1325918
• LogD (pH = 7.4): 1.1325918
• Log P: 1.1325918
• Molar Refractivity: 37.7704 cm^3
• Polarizability: 15.0213585 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/12mm
• Density: 1.902
• Refractive Index: 1.4990

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%