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Benzoic Acid, 3-Amino-4-Chloro-, Dodecyl Ester
CAS: 6195-20-6 | C19H30ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6195-20-6
Molecular Formula:
C19H30ClNO2
Molecular Mass:
339.91 g/mol
Names and Synonyms:
Benzoic Acid, 3-Amino-4-Chloro-, Dodecyl Ester
Benzoic acid, 3-amino-4-chloro-, dodecyl ester
Dodecyl 3-amino-4-chlorobenzoate
2-Chloro-5-(dodecyloxycarbonyl)aniline
3-Amino-4-chlorobenzoic acid dodecyl ester
Identifiers:
SMILES:
CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1
InChI:
InChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3
Key Properties
Melting Point
60-62 °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 | 339.91 g/mol | CAS Common Chemistry |
| 339.907 g/mol | RDKit | |
| 339.19650688 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCCCCCCCCCCC)C1=CC=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H30ClNO2/c1-2-3-4-5-6-7-8-9-10-11-14-23-19(22)16-12-13-17(20)18(21)15-16/h12-13,15H,2-11,14,21H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PFDZHCMFQQMXSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-62 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-4-chloro-, dodecyl ester | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 5.999900000000006 | RDKit |
| Molar Refractivity | 97.99090000000005 | RDKit |
