ethyl (2Z)-3-amino-4,4,4-trichloro-2-cyanobut-2-enoate

• ChemBase ID: 251239
• Molecular Formular: C7H7Cl3N2O2
• Molecular Mass: 257.50168
• Monoisotopic Mass: 255.95731051
• SMILES: C(=C(\C(Cl)(Cl)Cl)/N)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C(/C(Cl)(Cl)Cl)\N)/C#N
• InChI: InChI=1S/C7H7Cl3N2O2/c1-2-14-6(13)4(3-11)5(12)7(8,9)10/h2,12H2,1H3/b5-4-
• InChIKey: KYTOUGMOZGVXTJ-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-amino-4,4,4-trichloro-2-cyanobut-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-amino-4,4,4-trichloro-2-cyanobut-2-enoate
• Synonyms: ethyl (2Z)-3-amino-4,4,4-trichloro-2-cyanobut-2-enoate

Database IDs

• MDL Number: MFCD00181228
• PubChem SID: 164307149
• PubChem CID: 1552021

CALCULATED PROPERTIES

• Acid pKa: 18.607292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1439353
• LogD (pH = 7.4): 1.1439353
• Log P: 1.1439353
• Molar Refractivity: 56.5229 cm^3
• Polarizability: 20.974619 Å^3
• Polar Surface Area: 76.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%