[bis(2-chloroethyl)amino]phosphonoyl dichloride

• ChemBase ID: 162244
• Molecular Formular: C4H8Cl4NOP
• Molecular Mass: 258.898181
• Monoisotopic Mass: 256.90976123
• SMILES: ClCCN(CCCl)P(=O)(Cl)Cl
• Canonical SMILES: ClCCN(P(=O)(Cl)Cl)CCCl
• InChI: InChI=1S/C4H8Cl4NOP/c5-1-3-9(4-2-6)11(7,8)10/h1-4H2
• InChIKey: IQPMYTNILJQKBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [bis(2-chloroethyl)amino]phosphonoyl dichloride
• IUPAC Traditional name: bis(2-chloroethyl)aminophosphonoyl dichloride
• Synonyms: N,N-Bis(2-chloroethyl)phosphoramidic Dichloride; N,N-Bis(2-chloroethyl)phosphamide Dichloride; Bis(2-chloroethyl)phosphoramidic Dichloride; NSC 64119; Bis(2-chloroethyl)aminophosphoric Dichloride

Database IDs

• CAS Number: 127-88-8
• PubChem SID: 162256379
• PubChem CID: 96271

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7121444
• LogD (pH = 7.4): 1.7121446
• Log P: 1.7121447
• Molar Refractivity: 51.8107 cm^3
• Polarizability: 20.319408 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B418810

An intermediate for the synthesis of antitumor drugs used in chemotherapy