Back to Search
Molecule
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
Identifiers
CAS Registry Number
6195-20-6
SMILES
CCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1
InChI Key
PFDZHCMFQQMXSB-UHFFFAOYSA-N
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
Names and Synonyms
- Benzoic Acid, 3-Amino-4-Chloro-, Dodecyl Ester Synonym
- Benzoic acid, 3-amino-4-chloro-, dodecyl ester Synonym
- Dodecyl 3-amino-4-chlorobenzoate Synonym
- 2-Chloro-5-(dodecyloxycarbonyl)aniline Synonym
- 3-Amino-4-chlorobenzoic acid dodecyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.91 g/mol | CAS Common Chemistry |
| 339.907 g/mol | RDKit | |
| 339.904 g/mol | chempirical lib | |
| 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 |
| 5.9999 | RDKit | |
| 5.67 | chempirical lib | |
| Molar Refractivity | 97.99090000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6316 | RDKit |
| 0.63 | chempirical lib | |
| Exact Mass | 339.19650688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 339.91 g/mol. Edit any field — others recompute live.
