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Molecule
N-(4-Chloro-2,5-Dimethoxyphenyl)-3-Oxobutanamide
CAS: 4433-79-8 · C12H14ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4433-79-8
- Molecular Formula
- C12H14ClNO4
- Molecular Mass
- 271.70 g/mol
Identifiers
CAS Registry Number
4433-79-8
SMILES
COc1cc(N=C(O)CC(C)=O)c(OC)cc1Cl
InChI Key
MOUVJGIRLPZEES-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16)
Names and Synonyms
- N-(4-Chloro-2,5-Dimethoxyphenyl)-3-Oxobutanamide Systematic Name
- Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo- Synonym
- Acetoacetanilide, 4′-chloro-2′,5′-dimethoxy- Synonym
- N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide Synonym
- C.I. 37613 Synonym
- N-Acetoacetyl-5-chloro-2-amino-1,4-dimethoxybenzene Synonym
- C.I. Azoic Coupling Component 44 Synonym
- Naphtanilide LRG Synonym
- Naphtazol 4J Synonym
- Naphthol AS-IRG Synonym
- Naphtol AS-IRG Synonym
- Naphtol AS-LGLL Synonym
- 1-Acetoacetylamino-2,5-dimethoxy-4-chlorobenzene Synonym
- 4′-Chloro-2′,5′-dimethoxyacetoacetanilide Synonym
- Acetoacetyl-2,5-dimethoxy-4-chloroanilide Synonym
- N-Acetoacetyl-4-chloro-2,5-dimethoxyaniline Synonym
- Naphthol AS 13GH Synonym
- N-(2,5-Dimethoxy-4-chlorophenyl)acetoacetamide Synonym
- Acetoaceto-2,5-dimethoxy-4-chloroanilide Synonym
- N-(2,5-Dimethoxy-4-chlorophenyl)-3-oxobutanamide Synonym
- 2,5-Dimethoxy-4-chloro-N-acetoacetyl aniline Synonym
- NSC 50638 Synonym
- Naftol AS-IRG Synonym
- Yellow Base GC Synonym
- Napthol ASIRG Synonym
- 1-Acetoacetylamino-4-chloro-2,5-dimethoxy-benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.70 g/mol | CAS Common Chemistry |
| 271.7 g/mol | RDKit | |
| 271.697 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC(OC)=C(Cl)C=C1OC)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H14ClNO4/c1-7(15)4-12(16)14-9-6-10(17-2)8(13)5-11(9)18-3/h5-6H,4H2,1-3H3,(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=MOUVJGIRLPZEES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.9243000000000015 | RDKit |
| 2.9243 | RDKit | |
| Molar Refractivity | 69.57780000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 271.06113560800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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.
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MW = 271.70 g/mol. Edit any field — others recompute live.
