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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
Names and Synonyms:
N-(4-Chloro-2,5-Dimethoxyphenyl)-3-Oxobutanamide
Butanamide, N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-
Acetoacetanilide, 4′-chloro-2′,5′-dimethoxy-
N-(4-Chloro-2,5-dimethoxyphenyl)-3-oxobutanamide
C.I. 37613
N-Acetoacetyl-5-chloro-2-amino-1,4-dimethoxybenzene
C.I. Azoic Coupling Component 44
Naphtanilide LRG
Naphtazol 4J
Naphthol AS-IRG
Naphtol AS-IRG
Naphtol AS-LGLL
1-Acetoacetylamino-2,5-dimethoxy-4-chlorobenzene
4′-Chloro-2′,5′-dimethoxyacetoacetanilide
Acetoacetyl-2,5-dimethoxy-4-chloroanilide
N-Acetoacetyl-4-chloro-2,5-dimethoxyaniline
Naphthol AS 13GH
N-(2,5-Dimethoxy-4-chlorophenyl)acetoacetamide
Acetoaceto-2,5-dimethoxy-4-chloroanilide
N-(2,5-Dimethoxy-4-chlorophenyl)-3-oxobutanamide
2,5-Dimethoxy-4-chloro-N-acetoacetyl aniline
NSC 50638
Naftol AS-IRG
Yellow Base GC
Napthol ASIRG
1-Acetoacetylamino-4-chloro-2,5-dimethoxy-benzene
Identifiers:
SMILES:
COc1cc(N=C(O)CC(C)=O)c(OC)cc1Cl
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)
Key Properties
Melting Point
99 °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 | 271.70 g/mol | CAS Common Chemistry |
| 271.7 g/mol | RDKit | |
| 271.06113560800003 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 69.57780000000002 | RDKit |
