tert-butyl(trichloro-λ5-phosphanylidene)amine

• ChemBase ID: 156856
• Molecular Formular: C4H9Cl3NP
• Molecular Mass: 208.453721
• Monoisotopic Mass: 206.95381896
• SMILES: CC(C)(C)N=P(Cl)(Cl)Cl
• Canonical SMILES: CC(N=P(Cl)(Cl)Cl)(C)C
• InChI: InChI=1S/C4H9Cl3NP/c1-4(2,3)8-9(5,6)7/h1-3H3
• InChIKey: KMRKEUBRWTUMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(trichloro-λ^5-phosphanylidene)amine
• IUPAC Traditional name: tert-butyl(trichloro-λ^5-phosphanylidene)amine
• Synonyms: N-tert-Butylphosphorimidic trichloride; tert-Butylimido-phosphoric trichloride; N-叔丁基亚氨代磷酸三氯化物; 叔丁基亚氨基-磷酰三氯

Database IDs

• CAS Number: 18854-80-3
• MDL Number: MFCD00216687
• Beilstein Number: 1926339
• PubChem SID: 162250993; 24851356
• PubChem CID: 4072291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5663402
• LogD (pH = 7.4): 2.5663817
• Log P: 2.5663824
• Molar Refractivity: 46.1264 cm^3
• Polarizability: 17.80353 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.235 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.479

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34-37
• Safety Statements: 26-36/37/39-43-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (T/31P-NMR)
• Linear Formula: (CH3)3CN=P(Cl)3

DETAILS

Sigma Aldrich - 20027

Other Notes
Building block for the synthesis of your tailor-made N-tert-butyl phosphazene base! For standard phosphazene bases see "Phosphazene Base" in the catalogue1,2