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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
Names and Synonyms:
N,N′-Bis(2-Chloroethyl)Phosphorodiamidic Acid
Phosphorodiamidic acid, N,N′-bis(2-chloroethyl)-
N,N′-Bis(2-chloroethyl)phosphorodiamidic acid
N1,N2-Bis(2-chloroethyl)phosphoric acid diamide
N,N′-Di(2-chloroethyl)phosphorodiamidic acid
Isophosphoramide mustard
Ifosfamide mustard
NSC 297900
ZIO 201
IPM
Palifosfamide
Identifiers:
SMILES:
O=P(O)(NCCCl)NCCCl
InChI:
InChI=1S/C4H11Cl2N2O2P/c5-1-3-7-11(9,10)8-4-2-6/h1-4H2,(H3,7,8,9,10)
Key Properties
Melting Point
106-107 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.02 g/mol | CAS Common Chemistry |
| 221.024 g/mol | RDKit | |
| 219.99351958199998 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 47.27070000000002 | RDKit |
