tert-butylphosphonoyl dichloride

• ChemBase ID: 151222
• Molecular Formular: C4H9Cl2OP
• Molecular Mass: 174.993421
• Monoisotopic Mass: 173.9768069
• SMILES: CC(C)(C)P(=O)(Cl)Cl
• Canonical SMILES: CC(P(=O)(Cl)Cl)(C)C
• InChI: InChI=1S/C4H9Cl2OP/c1-4(2,3)8(5,6)7/h1-3H3
• InChIKey: OQUGNSMOWJIYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butylphosphonoyl dichloride
• IUPAC Traditional name: tert-butylphosphonoyl dichloride
• Synonyms: tert-Butyldichlorophosphine oxide; tert-Butylphosphonyl dichloride; tert-Butylphosphonic dichloride; 叔丁基二氯化膦; 叔丁基二氯磷酸

Database IDs

• CAS Number: 4707-95-3
• MDL Number: MFCD00012289
• PubChem SID: 24858442; 162245379
• PubChem CID: 2733424

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7369902
• LogD (pH = 7.4): 1.7369902
• Log P: 1.7369902
• Molar Refractivity: 38.4984 cm^3
• Polarizability: 15.260239 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C(lit.); 121-123°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3)3CP(O)Cl2

DETAILS

Sigma Aldrich - 305596

Packaging
5 g in glass bottle