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2-Butenoic Acid, 4-Chloro-3-Methoxy-, Methyl Ester
CAS: 85153-60-2 | C6H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85153-60-2
Molecular Formula:
C6H9ClO3
Molecular Mass:
164.59 g/mol
Names and Synonyms:
2-Butenoic Acid, 4-Chloro-3-Methoxy-, Methyl Ester
2-Butenoic acid, 4-chloro-3-methoxy-, methyl ester
Methyl 4-chloro-3-methoxycrotonate
Methyl 4-chloro-3-methoxy-2-butenoate
Identifiers:
SMILES:
COC(=O)C=C(CCl)OC
InChI:
InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3
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 | 164.59 g/mol | CAS Common Chemistry |
| 164.588 g/mol | RDKit | |
| 164.024021828 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=C(OC)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JNYMRXDQVPIONI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butenoic acid, 4-chloro-3-methoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.9284999999999999 | RDKit |
| Molar Refractivity | 37.828 | RDKit |
