ethyl 2-bromo-2-cyanoacetate

• ChemBase ID: 291893
• Molecular Formular: C5H6BrNO2
• Molecular Mass: 192.01064
• Monoisotopic Mass: 190.95819044
• SMILES: CCOC(=O)C(Br)C#N
• Canonical SMILES: CCOC(=O)C(C#N)Br
• InChI: InChI=1S/C5H6BrNO2/c1-2-9-5(8)4(6)3-7/h4H,2H2,1H3
• InChIKey: QFGBTDLJOFKSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-bromo-2-cyanoacetate
• Synonyms: Ethyl 2-bromo-2-cyanoacetate

Database IDs

• CAS Number: 1187-46-8
• MDL Number: MFCD00182577
• PubChem SID: 180677424
• PubChem CID: 14469

CALCULATED PROPERTIES

• Acid pKa: 6.905479
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0377375
• LogD (pH = 7.4): 0.44095227
• Log P: 1.0544623
• Molar Refractivity: 34.8575 cm^3
• Polarizability: 13.620568 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%