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Molecule
3-[[(2-Methylphenyl)Amino]Carbonyl]-2-Naphthalenyl 2-Chloroacetate
CAS: 35245-26-2 · C20H16ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35245-26-2
- Molecular Formula
- C20H16ClNO3
- Molecular Mass
- 353.81 g/mol
Identifiers
CAS Registry Number
35245-26-2
SMILES
Cc1ccccc1N=C(O)c1cc2ccccc2cc1OC(=O)CCl
InChI Key
FMVKYSCWHDVMGO-UHFFFAOYSA-N
InChI
InChI=1S/C20H16ClNO3/c1-13-6-2-5-9-17(13)22-20(24)16-10-14-7-3-4-8-15(14)11-18(16)25-19(23)12-21/h2-11H,12H2,1H3,(H,22,24)
Names and Synonyms
- 3-[[(2-Methylphenyl)Amino]Carbonyl]-2-Naphthalenyl 2-Chloroacetate Synonym
- Acetic acid, 2-chloro-, 3-[[(2-methylphenyl)amino]carbonyl]-2-naphthalenyl ester Synonym
- Acetic acid, chloro-, 3-[[(2-methylphenyl)amino]carbonyl]-2-naphthalenyl ester Synonym
- 3-[[(2-Methylphenyl)amino]carbonyl]-2-naphthalenyl 2-chloroacetate Synonym
- Naphthol AS-D chloroacetate Synonym
- 2-(o-Tolylcarbamoyl)naphthalen-3-yl 2-chloroacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.81 g/mol | CAS Common Chemistry |
| 353.8050000000002 g/mol | RDKit | |
| 353.805 g/mol | RDKit | |
| 353.802 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1=CC=2C=CC=CC2C=C1C(=O)NC=3C=CC=CC3C)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C20H16ClNO3/c1-13-6-2-5-9-17(13)22-20(24)16-10-14-7-3-4-8-15(14)11-18(16)25-19(23)12-21/h2-11H,12H2,1H3,(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=FMVKYSCWHDVMGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[[(2-Methylphenyl)amino]carbonyl]-2-naphthalenyl 2-chloroacetate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 58.89000000000001 Ų | RDKit |
| 58.89 Ų | RDKit | |
| LogP | 4.928720000000004 | RDKit |
| 4.9287 | RDKit | |
| Molar Refractivity | 100.30780000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 353.08187105199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 353.81 g/mol. Edit any field — others recompute live.
