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Molecule
Ifex
CAS: 3778-73-2 · C7H15Cl2N2O2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3778-73-2
- Molecular Formula
- C7H15Cl2N2O2P
- Molecular Mass
- 261.09 g/mol
Identifiers
CAS Registry Number
3778-73-2
SMILES
O=P1(NCCCl)OCCCN1CCCl
InChI Key
HOMGKSMUEGBAAB-UHFFFAOYSA-N
InChI
InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
Names and Synonyms
- Ifex Synonym
- MJF 9325 Synonym
- Ifosfamide Synonym
- 2H-1,3,2-Oxazaphosphorin-2-amine, N,3-bis(2-chloroethyl)tetrahydro-, 2-oxide Synonym
- 2H-1,3,2-Oxazaphosphorine, 3-(2-chloroethyl)-2-[(2-chloroethyl)amino]tetrahydro-, 2-oxide Synonym
- A 4942 Synonym
- 3-(2-Chloroethyl)-2-(2-chloroethylamino)tetrahydro-2H-1,3,2-oxaazaphosphorin 2-oxide Synonym
- Ifosfamide Synonym
- 3-(2-Chloroethyl)-2-(2-chloroethylamino)tetrahydro-2H-1,3,2-oxazaphosphorine 2-oxide Synonym
- Asta Z 4942 Synonym
- Isoendoxan Synonym
- Isophosphamide Synonym
- NSC 109724 Synonym
- Ifosfamid Synonym
- Iphosphamide Synonym
- 3-(2-Chloroethyl)-2-(2-chloroethylamino)tetrahydro-2H-1,3,2-oxazaphosphorin 2-oxide Synonym
- Holoxan 1000 Synonym
- Isofosfamide Synonym
- Z 4942 Synonym
- Ifomide Synonym
- Ifosphamide Synonym
- Mitoxana Synonym
- Holoxan Synonym
- (±)-Ifosfamide Synonym
- Cyfos Synonym
- Naxamide Synonym
- Ifosfomide Synonym
- (2-Chloro-ethyl)-[3-(2-chloro-ethyl)-2-oxo-2λ*5*-[1,3,2]oxazaphosphinan-2-yl]-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.09 g/mol | CAS Common Chemistry |
| 261.08899999999994 g/mol | RDKit | |
| 261.089 g/mol | RDKit | |
| 261.083 g/mol | chempirical lib | |
| Canonical SMILES | O=P1(OCCCN1CCCl)NCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39-41 °C | CAS Common Chemistry |
| Name | Ifosfamide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.884 | RDKit |
| Molar Refractivity | 59.19120000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 260.02481971 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 261.09 g/mol. Edit any field — others recompute live.
