Back to Search
Molecule
Propanoic Acid, 2,3-Dibromo-, Methyl Ester
CAS: 1729-67-5 · C4H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1729-67-5
- Molecular Formula
- C4H6Br2O2
- Molecular Mass
- 245.90 g/mol
Identifiers
CAS Registry Number
1729-67-5
SMILES
COC(=O)C(Br)CBr
InChI Key
ROXQOUUAPQUMLN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3
Names and Synonyms
- Propanoic Acid, 2,3-Dibromo-, Methyl Ester Synonym
- Propanoic acid, 2,3-dibromo-, methyl ester Synonym
- Propionic acid, 2,3-dibromo-, methyl ester Synonym
- Methyl 2,3-dibromopropionate Synonym
- Methyl 2,3-dibromopropanoate Synonym
- Methyl α,β-dibromopropionate Synonym
- 2,3-Dibromopropionic acid methyl ester Synonym
- (±)-2,3-Dibromopropionic acid methyl ester Synonym
- 2,3-Dibromopropanoic acid methyl ester Synonym
- NSC 9372 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.90 g/mol | CAS Common Chemistry |
| 245.89799999999997 g/mol | RDKit | |
| 245.898 g/mol | RDKit | |
| Density | 1.96 g/cm³ | CAS Common Chemistry |
| 1.9605 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ROXQOUUAPQUMLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propanoic acid, 2,3-dibromo-, 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 | 1.3177999999999999 | RDKit |
| 1.3178 | RDKit | |
| Molar Refractivity | 38.52500000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 243.873453632 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
Convert
Quick conversion
MW = 245.90 g/mol; density = 1.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6Br2O2.
