(propan-2-yl)phosphonoyl dichloride

• ChemBase ID: 296399
• Molecular Formular: C3H7Cl2OP
• Molecular Mass: 160.966841
• Monoisotopic Mass: 159.96115683
• SMILES: CC(C)P(=O)(Cl)Cl
• Canonical SMILES: CC(P(=O)(Cl)Cl)C
• InChI: InChI=1S/C3H7Cl2OP/c1-3(2)7(4,5)6/h3H,1-2H3
• InChIKey: KLHAQQISVPLKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)phosphonoyl dichloride
• IUPAC Traditional name: isopropylphosphonoyl dichloride
• Synonyms: Isopropylphosphonic dichloride; 异丙基二氯磷酸

Database IDs

• CAS Number: 1498-46-0
• MDL Number: MFCD00603000
• PubChem SID: 180681930
• PubChem CID: 2793751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5556029
• LogD (pH = 7.4): 1.5556029
• Log P: 1.5556029
• Molar Refractivity: 33.7364 cm^3
• Polarizability: 13.454287 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: tech. 90%