tetrabutylazanium hydrogen phosphonite

• ChemBase ID: 156210
• Molecular Formular: C16H38NO2P
• Molecular Mass: 307.452181
• Monoisotopic Mass: 307.26401609
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.OP[O-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-]PO
• InChI: InChI=1S/C16H36N.H2O2P/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-2/h5-16H2,1-4H3;1,3H/q+1;-1
• InChIKey: BRPNQNJKQPYBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium hydrogen phosphonite
• IUPAC Traditional name: tetrabutylammonium hydrogen phosphonite
• Synonyms: Tetrabutylammonium hypophosphite; 四丁基次亚磷酸铵

Database IDs

• CAS Number: 132219-13-7
• MDL Number: MFCD00192466
• Beilstein Number: 5465384
• PubChem SID: 162250348; 24888818
• PubChem CID: 16218636

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-81 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T)
• Linear Formula: (CH3CH2CH2CH2)4N(H2PO2)

DETAILS

Sigma Aldrich - 86905

Other Notes
Hydrogen donor in catalytic transfer reductions, soluble in organic solvents1,2