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Molecule
Benzoic Acid, 3-Amino-4-Chloro-, Hexadecyl Ester
CAS: 143269-74-3 · C23H38ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 143269-74-3
- Molecular Formula
- C23H38ClNO2
- Molecular Mass
- 396.02 g/mol
Identifiers
CAS Registry Number
143269-74-3
SMILES
CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1
InChI Key
WZPMUDCUMKEHSE-UHFFFAOYSA-N
InChI
InChI=1S/C23H38ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20/h16-17,19H,2-15,18,25H2,1H3
Names and Synonyms
- Benzoic Acid, 3-Amino-4-Chloro-, Hexadecyl Ester Systematic Name
- Benzoic acid, 3-amino-4-chloro-, hexadecyl ester Synonym
- Hexadecyl 3-amino-4-chlorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.02 g/mol | CAS Common Chemistry |
| 396.01500000000004 g/mol | RDKit | |
| 396.015 g/mol | RDKit | |
| 396.012 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCCCCCCCCCCCCCCC)C1=CC=C(Cl)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C23H38ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20/h16-17,19H,2-15,18,25H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WZPMUDCUMKEHSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-4-chloro-, hexadecyl ester | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 7.560300000000008 | RDKit |
| 7.5603 | RDKit | |
| 7.23 | chempirical lib | |
| Molar Refractivity | 116.45890000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 395.259107136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 396.02 g/mol. Edit any field — others recompute live.
