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Molecule
Propanoic Acid, 2,3-Dichloro-, Methyl Ester
CAS: 3674-09-7 · C4H6Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3674-09-7
- Molecular Formula
- C4H6Cl2O2
- Molecular Mass
- 157.00 g/mol
Identifiers
CAS Registry Number
3674-09-7
SMILES
COC(=O)C(Cl)CCl
InChI Key
OFHMODDLBXETIK-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Cl2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
Names and Synonyms
- Propanoic Acid, 2,3-Dichloro-, Methyl Ester Systematic Name
- Methyl 2,3-dichloropropanoate Synonym
- Propanoic acid, 2,3-dichloro-, methyl ester Synonym
- Propionic acid, 2,3-dichloro-, methyl ester Synonym
- Methyl α,β-dichloropropionate Synonym
- Methyl 2,3-dichloropropionate Synonym
- 2,3-Dichloropropanoic acid methyl ester Synonym
- 2,3-Dichloropropionic acid methyl ester Synonym
- NSC 67382 Synonym
- NSC 9373 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.00 g/mol | CAS Common Chemistry |
| 156.996 g/mol | RDKit | |
| 156.99 g/mol | chempirical lib | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3282 g/cm3 @ 20 °C | 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 |
| 1.0056 | RDKit | |
| Molar Refractivity | 32.37699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 155.974484792 g/mol | RDKit |
| Boiling Point | 92 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 157.00 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Cl2O2.
