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Propanoic Acid, 2,3-Dichloro-, Methyl Ester
CAS: 3674-09-7 | C4H6Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3674-09-7
Molecular Formula:
C4H6Cl2O2
Molecular Mass:
157.00 g/mol
Names and Synonyms:
Propanoic Acid, 2,3-Dichloro-, Methyl Ester
Methyl 2,3-dichloropropanoate
Propanoic acid, 2,3-dichloro-, methyl ester
Propionic acid, 2,3-dichloro-, methyl ester
Methyl α,β-dichloropropionate
Methyl 2,3-dichloropropionate
2,3-Dichloropropanoic acid methyl ester
2,3-Dichloropropionic acid methyl ester
NSC 67382
NSC 9373
Identifiers:
SMILES:
COC(=O)C(Cl)CCl
InChI:
InChI=1S/C4H6Cl2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
Key Properties
Boiling Point
92 °C @ Press: 50 Torr
CAS Common Chemistry
Density
1.33 g/cm³
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 | 157.00 g/mol | CAS Common Chemistry |
| 156.996 g/mol | RDKit | |
| 155.974484792 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3282 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 92 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Cl)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Cl2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFHMODDLBXETIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2,3-dichloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.0055999999999998 | RDKit |
| Molar Refractivity | 32.37699999999999 | RDKit |
