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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
Names and Synonyms:
Benzoic Acid, 3,5-Diamino-4-Chloro-, 2-Methylpropyl Ester
Benzoic acid, 3,5-diamino-4-chloro-, 2-methylpropyl ester
Isobutyl 4-chloro-3,5-diaminobenzoate
Isobutyl 3,5-diamino-4-chlorobenzoate
Baytec 1604
3,5-Diamino-4-chlorobenzoic acid isobutyl ester
RC 1604
Baytec XL 1604
Addolink 1604
3,5-Diamino-p-chlorobenzoate isobutyl ester
Xylink 1604
2-Methylpropyl 3,5-diamino-4-chlorobenzoate
DD 1604
DD 1604 (amine)
Identifiers:
SMILES:
CC(C)COC(=O)c1cc(N)c(Cl)c(N)c1
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
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 | 242.71 g/mol | CAS Common Chemistry |
| 242.70599999999996 g/mol | RDKit | |
| 242.0822054 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 65.39730000000002 | RDKit |
