tert-butyldichlorophosphane

• ChemBase ID: 143193
• Molecular Formular: C4H9Cl2P
• Molecular Mass: 158.994021
• Monoisotopic Mass: 157.98189228
• SMILES: CC(C)(C)P(Cl)Cl
• Canonical SMILES: ClP(C(C)(C)C)Cl
• InChI: InChI=1S/C4H9Cl2P/c1-4(2,3)7(5)6/h1-3H3
• InChIKey: NMJASRUOIRRDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyldichlorophosphane
• IUPAC Traditional name: tert-butyldichlorophosphane
• Synonyms: tert-Butylphosphonous dichloride; tert-Butylphosphine dichloride; tert-Butyldichlorophosphine; (1,1-Dimethylethyl)phosphonous dichloride solution; tert-Butyldichlorophosphine solution; 叔丁基二氯化膦; 叔丁基二氯化膦 溶液

Database IDs

• CAS Number: 25979-07-1
• EC Number: 247-386-9
• MDL Number: MFCD00013615
• PubChem SID: 24863784; 162237414
• PubChem CID: 117690

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3233
• LogD (pH = 7.4): 2.3233
• Log P: 2.3233
• Molar Refractivity: 36.9749 cm^3
• Polarizability: 14.56192 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-49 °C(lit.)
• Flash Point: <-22 °F; <-30 °C
• Density: 0.766 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2924; 3261
• German water hazard class: 3
• Hazard Class: 3; 8
• Packing Group: 1; 2
• Risk Statements: 11-14-19-22-34-67; 14-34
• Safety Statements: 16-26-36/37/39-45; 26-27-28-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H314-H336; H314
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2924 3/PG 1; UN 3261 8/PG 2
• Supplemental Hazard Statements: May form explosive peroxides., Reacts violently with water.; Reacts violently with water.

Product Information

• Purity: 98%
• Concentration: 1.0 M in diethyl ether
• Linear Formula: (CH3)3CPCl2
• Empirical Formula (Hill Notation): C4H9Cl2P

DETAILS

Sigma Aldrich - 707230

Packaging
100 mL in glass bottle
Application
Reactant for:
• The preparation of Buchwald-type secondary phosphine oxide ligands1
• Asymmetric hydrogenation2Reactant for the synthesis of:
• Alkali metal complexes3
• P-Stereogenic compounds via kinetic deprotonation4
• Ortho-trifluoromethylphenyl-substituted phosphines5

Sigma Aldrich - 381020

Packaging
2, 10 g in glass bottle