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N,N′-Bis(2-Chloroethyl)Phosphorodiamidic Acid
CAS: 31645-39-3 | C4H11Cl2N2O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31645-39-3
- Molecular Formula
- C4H11Cl2N2O2P
- Molecular Mass
- 221.02 g/mol
Identifiers
CAS Registry Number
31645-39-3
SMILES
O=P(O)(NCCCl)NCCCl
InChI Key
BKCJZNIZRWYHBN-UHFFFAOYSA-N
InChI
InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)
Names and Synonyms
- N,N′-Bis(2-Chloroethyl)Phosphorodiamidic Acid Systematic Name
- Phosphorodiamidic acid, N,N′-bis(2-chloroethyl)- Synonym
- N,N′-Bis(2-chloroethyl)phosphorodiamidic acid Synonym
- N1,N2-Bis(2-chloroethyl)phosphoric acid diamide Synonym
- N,N′-Di(2-chloroethyl)phosphorodiamidic acid Synonym
- Isophosphoramide mustard Synonym
- Ifosfamide mustard Synonym
- NSC 297900 Synonym
- ZIO 201 Synonym
- IPM Synonym
- Palifosfamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.02 g/mol | CAS Common Chemistry |
| 221.024 g/mol | RDKit | |
| 221.018 g/mol | chempirical lib | |
| Canonical SMILES | O=P(O)(NCCCl)NCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=BKCJZNIZRWYHBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | N,N′-Bis(2-chloroethyl)phosphorodiamidic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 61.36 Ų | RDKit |
| LogP | 0.7435999999999999 | RDKit |
| 0.7436 | RDKit | |
| Molar Refractivity | 47.27070000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.99351958199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
