[(chloromethyl)(phenyl)phosphoroso]benzene

• ChemBase ID: 164403
• Molecular Formular: C13H12ClOP
• Molecular Mass: 250.660541
• Monoisotopic Mass: 250.03142931
• SMILES: P(=O)(CCl)(c1ccccc1)c1ccccc1
• Canonical SMILES: ClCP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C13H12ClOP/c14-11-16(15,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,11H2
• InChIKey: IGPFFLDNJJJXHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(chloromethyl)(phenyl)phosphoroso]benzene
• IUPAC Traditional name: [chloromethyl(phenyl)phosphoroso]benzene
• Synonyms: (Chloromethyl)diphenyl-phosphine Oxide; (Chloromethyl)diphenylphosphine Oxide

Database IDs

• CAS Number: 1806-49-1
• PubChem SID: 162258538
• PubChem CID: 608371

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.181
• LogD (pH = 7.4): 4.181
• Log P: 4.181
• Molar Refractivity: 67.6278 cm^3
• Polarizability: 26.992847 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Ethyl Acetate
• Apperance: White Solid
• Melting Point: 141-143°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C369210

Used for production of peptide thioester. This compound often contains some of the analogous alkyl bromide.