ethyl 2-(3-bromophenyl)-2-cyanoacetate

• ChemBase ID: 238533
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: C(C(=O)OCC)(c1cc(Br)ccc1)C#N
• Canonical SMILES: CCOC(=O)C(c1cccc(c1)Br)C#N
• InChI: InChI=1S/C11H10BrNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10H,2H2,1H3
• InChIKey: CCEBQHOPHOXKJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-bromophenyl)-2-cyanoacetate
• IUPAC Traditional name: ethyl 2-(3-bromophenyl)-2-cyanoacetate
• Synonyms: ethyl 2-(3-bromophenyl)-2-cyanoacetate

Database IDs

• MDL Number: MFCD03412595
• PubChem SID: 164294443
• PubChem CID: 62878391

CALCULATED PROPERTIES

• Acid pKa: 11.453978
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.675076
• LogD (pH = 7.4): 2.675038
• Log P: 2.6750765
• Molar Refractivity: 59.7771 cm^3
• Polarizability: 22.998554 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.488

Product Information

• Purity: 95%