azidotris(diethylamino)phosphanium bromide

• ChemBase ID: 134475
• Molecular Formular: C12H30BrN6P
• Molecular Mass: 369.284561
• Monoisotopic Mass: 368.14529362
• SMILES: CCN(CC)[P+](N=[N+]=[N-])(N(CC)CC)N(CC)CC.[Br-]
• Canonical SMILES: CCN([P+](N(CC)CC)(N(CC)CC)N=[N+]=[N-])CC.[Br-]
• InChI: InChI=1S/C12H30N6P.BrH/c1-7-16(8-2)19(15-14-13,17(9-3)10-4)18(11-5)12-6;/h7-12H2,1-6H3;1H/q+1;/p-1
• InChIKey: KWTHIBBMTIHXRV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: azidotris(diethylamino)phosphanium bromide
• IUPAC Traditional name: azidotris(diethylamino)phosphanium bromide
• Synonyms: Azidotris(diethylamino)phosphonium bromide; 叠氮化三(二乙胺基)溴化磷

Database IDs

• CAS Number: 130888-29-8
• MDL Number: MFCD00134531
• Beilstein Number: 9368460
• PubChem SID: 24863772; 162228751; 24847224
• PubChem CID: 11728342

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1494274
• LogD (pH = 7.4): 1.1494274
• Log P: 1.263473
• Molar Refractivity: 86.5583 cm^3
• Polarizability: 32.750656 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥97.0% (AT); 98%
• Linear Formula: N3P[N(C2H5)2]3Br

DETAILS

Sigma Aldrich - 11556

Other Notes
Reagent for transferring the diazo group1