(diethoxyphosphoryl)amine

• ChemBase ID: 139950
• Molecular Formular: C4H12NO3P
• Molecular Mass: 153.116741
• Monoisotopic Mass: 153.05547988
• SMILES: CCOP(=O)(N)OCC
• Canonical SMILES: CCOP(=O)(OCC)N
• InChI: InChI=1S/C4H12NO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H2,5,6)
• InChIKey: MCQILDHFZKTBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diethoxyphosphoryl)amine
• IUPAC Traditional name: (diethoxyphosphoryl)amine
• Synonyms: Diethyl phosphoramidate; 二乙基焦磷酰胺

Database IDs

• CAS Number: 1068-21-9
• MDL Number: MFCD00015676
• PubChem SID: 162234196; 24862205
• PubChem CID: 70605

CALCULATED PROPERTIES

• Acid pKa: 14.563562
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.12544242
• LogD (pH = 7.4): -0.12544245
• Log P: -0.12544242
• Molar Refractivity: 34.6491 cm^3
• Polarizability: 14.031298 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.)
• Boiling Point: 140 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: H2NP(O)(OC2H5)2

DETAILS

Sigma Aldrich - 363596

Packaging
10 g in glass bottle