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Molecule
Chlorambucil
CAS: 305-03-3 · C14H19Cl2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 305-03-3
- Molecular Formula
- C14H19Cl2NO2
- Molecular Mass
- 304.22 g/mol
Identifiers
CAS Registry Number
305-03-3
SMILES
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
InChI Key
JCKYGMPEJWAADB-UHFFFAOYSA-N
InChI
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
Names and Synonyms
- Chlorambucil Synonym
- γ-[p-Bis(2-chloroethyl)aminophenyl]butyric acid Synonym
- Chlorambucil Synonym
- Chloraminophene Synonym
- Chlorobutine Synonym
- γ-[p-Di(2-chloroethyl)aminophenyl]butyric acid Synonym
- Leukeran Synonym
- Chlorbutin Synonym
- Amboclorin Synonym
- NSC 3088 Synonym
- Ambochlorin Synonym
- Linfolizin Synonym
- Ecloril Synonym
- Linfolysin Synonym
- Lympholysin Synonym
- Leukeran Tablets Synonym
- NCI 3088 Synonym
- 4-[4-[Bis(2-chloroethyl)amino]phenyl]butanoic acid Synonym
- Benzenebutanoic acid, 4-[bis(2-chloroethyl)amino]- Synonym
- Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]- Synonym
- 4-[Bis(2-chloroethyl)amino]benzenebutanoic acid Synonym
- CB 1348 Synonym
- 4-[p-[Bis(2-chloroethyl)amino]phenyl]butyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.22 g/mol | CAS Common Chemistry |
| 304.217 g/mol | RDKit | |
| 304.211 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CCCC1=CC=C(C=C1)N(CCCl)CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64-66 °C | CAS Common Chemistry |
| Name | Chlorambucil | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.54 Ų | RDKit |
| 40.31 Ų | chempirical lib | |
| LogP | 3.377900000000002 | RDKit |
| 3.3779 | RDKit | |
| Molar Refractivity | 80.66880000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 303.07928420800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
80
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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.
External Resources
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MW = 304.22 g/mol. Edit any field — others recompute live.
