diethyl (3-cyano-2-methylprop-2-en-1-yl)phosphonate

• ChemBase ID: 141794
• Molecular Formular: C9H16NO3P
• Molecular Mass: 217.202001
• Monoisotopic Mass: 217.08678001
• SMILES: CCOP(=O)(C/C(=C/C#N)/C)OCC
• Canonical SMILES: CCOP(=O)(C/C(=C/C#N)/C)OCC
• InChI: InChI=1S/C9H16NO3P/c1-4-12-14(11,13-5-2)8-9(3)6-7-10/h6H,4-5,8H2,1-3H3
• InChIKey: OPUURRZDCJCVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl (3-cyano-2-methylprop-2-en-1-yl)phosphonate; diethyl [(2E)-3-cyano-2-methylprop-2-en-1-yl]phosphonate
• IUPAC Traditional name: diethyl 3-cyano-2-methylprop-2-en-1-ylphosphonate; diethyl (2E)-3-cyano-2-methylprop-2-en-1-ylphosphonate
• Synonyms: Diethyl (3-cyano-2-methylallyl)phosphonate; P-(3-Cyano-2-methyl-2-propen-1-yl)phosphonic Acid Diethyl Ester; 4-(Diethylphosphono)-3-methyl-2-butenenitrile, E/Z mixture

Database IDs

• CAS Number: 87549-50-6
• MDL Number: MFCD09840460
• Beilstein Number: 2363116
• PubChem SID: 162236028
• PubChem CID: 11806126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3463445
• LogD (pH = 7.4): 1.3463445
• Log P: 1.3463445
• Molar Refractivity: 55.5032 cm^3
• Polarizability: 21.627653 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Chloroform; Dichloromethane
• Apperance: Colourless Thick Oil
• Boiling Point: 118-120°C@0.2mmHg

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97%; ≥97.0% (sum of isomers)
• Empirical Formula (Hill Notation): C9H16NO3P