2-cyanoethyl dichlorophosphinite

• ChemBase ID: 92958
• Molecular Formular: C3H4Cl2NOP
• Molecular Mass: 171.949721
• Monoisotopic Mass: 170.94075574
• SMILES: N#CCCOP(Cl)Cl
• Canonical SMILES: ClP(OCCC#N)Cl
• InChI: InChI=1S/C3H4Cl2NOP/c4-8(5)7-3-1-2-6/h1,3H2
• InChIKey: ZSJQVOIPLQDHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanoethyl dichlorophosphinite
• IUPAC Traditional name: 2-cyanoethyl dichlorophosphinite
• Synonyms: beta-Cyanoethylphosphorodichloridite; (2-Cyanoethoxy)dichlorophosphine; Phosphorodichloridous Acid 2-Cyanoethyl Ester; 2-Cyanoethyl Phosphorodichloridite

Database IDs

• CAS Number: 76101-30-9
• MDL Number: MFCD00040958
• PubChem SID: 162079656
• PubChem CID: 195897

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3521
• LogD (pH = 7.4): 1.3521
• Log P: 1.3521
• Molar Refractivity: 35.9188 cm^3
• Polarizability: 13.491094 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Clear Colorless Liquid
• Boiling Point: 105-108°C/32mm; 105-108°C/32 mm

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: Toxic

DETAILS

Apollo Scientific Ltd - OR9810T

A protecting reagent in DNA synthesis. Also a phosphorylating agent.

Toronto Research Chemicals - C981000

A protecting reagent in DNA synthesis. Also a phosphorylating agent.