methyl 2,2-dichloro-2-cyanoacetate

• ChemBase ID: 43757
• Molecular Formular: C4H3Cl2NO2
• Molecular Mass: 167.97812
• Monoisotopic Mass: 166.9540837
• SMILES: C(Cl)(Cl)(C(=O)OC)C#N
• Canonical SMILES: COC(=O)C(C#N)(Cl)Cl
• InChI: InChI=1S/C4H3Cl2NO2/c1-9-3(8)4(5,6)2-7/h1H3
• InChIKey: HNNGARZGMDAFAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-dichloro-2-cyanoacetate
• IUPAC Traditional name: methyl 2,2-dichloro-2-cyanoacetate
• Synonyms: Methyl 2,2-dichloro-2-cyanoacetate

Database IDs

• CAS Number: 25761-68-6
• MDL Number: MFCD11100221
• PubChem SID: 162048520
• PubChem CID: 12546325

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5075884
• LogD (pH = 7.4): 1.5075884
• Log P: 1.5075884
• Molar Refractivity: 32.692 cm^3
• Polarizability: 12.722963 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 67 °C @ 2mm Hg; 67°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%