(3-chloro-2-oxopropyl)triphenylphosphanium chloride

• ChemBase ID: 74855
• Molecular Formular: C21H19Cl2OP
• Molecular Mass: 389.254721
• Monoisotopic Mass: 388.05505722
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)CC(=O)CCl.[Cl-]
• Canonical SMILES: ClCC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C21H19ClOP.ClH/c22-16-18(23)17-24(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;/h1-15H,16-17H2;1H/q+1;/p-1
• InChIKey: HLQOHQLJKMAQPH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-oxopropyl)triphenylphosphanium chloride
• IUPAC Traditional name: (3-chloro-2-oxopropyl)triphenylphosphanium chloride
• Synonyms: (3-Chloro-2-oxopropyl)triphenylphosphonium chloride

Database IDs

• CAS Number: 78114-46-2
• MDL Number: MFCD00050253
• PubChem SID: 162039773
• PubChem CID: 2773628

CALCULATED PROPERTIES

• Acid pKa: 15.562567
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7651877
• LogD (pH = 7.4): 4.7651877
• Log P: 4.7651877
• Molar Refractivity: 101.7085 cm^3
• Polarizability: 39.897614 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant