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Molecule
2-Butenoic Acid, 4-Chloro-3-Methoxy-, Methyl Ester
CAS: 85153-60-2 · C6H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85153-60-2
- Molecular Formula
- C6H9ClO3
- Molecular Mass
- 164.59 g/mol
Identifiers
CAS Registry Number
85153-60-2
SMILES
COC(=O)C=C(CCl)OC
InChI Key
JNYMRXDQVPIONI-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClO3/c1-9-5(4-7)3-6(8)10-2/h3H,4H2,1-2H3
Names and Synonyms
- 2-Butenoic Acid, 4-Chloro-3-Methoxy-, Methyl Ester Systematic Name
- 2-Butenoic acid, 4-chloro-3-methoxy-, methyl ester Synonym
- Methyl 4-chloro-3-methoxycrotonate Synonym
- Methyl 4-chloro-3-methoxy-2-butenoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.59 g/mol | CAS Common Chemistry |
| 164.588 g/mol | RDKit | |
| 164.585 g/mol | chempirical lib | |
| 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 |
| 0.9285 | RDKit | |
| Molar Refractivity | 37.828 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 164.024021828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 164.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClO3.
