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Molecule
Benzoic Acid, 3,5-Diamino-4-Chloro-, 2-Methylpropyl Ester
CAS: 32961-44-7 · C11H15ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 32961-44-7
- Molecular Formula
- C11H15ClN2O2
- Molecular Mass
- 242.71 g/mol
Identifiers
CAS Registry Number
32961-44-7
SMILES
CC(C)COC(=O)c1cc(N)c(Cl)c(N)c1
InChI Key
KHUIRIRTZCOEMK-UHFFFAOYSA-N
InChI
InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3
Names and Synonyms
- Benzoic Acid, 3,5-Diamino-4-Chloro-, 2-Methylpropyl Ester Systematic Name
- Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester Synonym
- Isobutyl 4-chloro-3,5-diaminobenzoate Synonym
- Isobutyl 3,5-diamino-4-chlorobenzoate Synonym
- Baytec 1604 Synonym
- 3,5-Diamino-4-chlorobenzoic acid isobutyl ester Synonym
- RC 1604 Synonym
- Baytec XL 1604 Synonym
- Addolink 1604 Synonym
- 3,5-Diamino-p-chlorobenzoate isobutyl ester Synonym
- Xylink 1604 Synonym
- 2-Methylpropyl 3,5-diamino-4-chlorobenzoate Synonym
- DD 1604 Synonym
- DD 1604 (amine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.71 g/mol | CAS Common Chemistry |
| 242.70599999999996 g/mol | RDKit | |
| 242.706 g/mol | RDKit | |
| 242.703 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC(C)C)C1=CC(N)=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H15ClN2O2/c1-6(2)5-16-11(15)7-3-8(13)10(12)9(14)4-7/h3-4,6H,5,13-14H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHUIRIRTZCOEMK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| LogP | 2.3171999999999997 | RDKit |
| 2.3172 | RDKit | |
| 2.19 | chempirical lib | |
| Molar Refractivity | 65.39730000000002 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 242.0822054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| 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.
External Resources
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MW = 242.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15ClN2O2.
