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Butanoic Acid, 2-Bromo-, Methyl Ester
CAS: 69043-96-5 | C5H9BrO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
69043-96-5
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
Butanoic Acid, 2-Bromo-, Methyl Ester
Butanoic acid, 2-bromo-, methyl ester
Butyric acid, 2-bromo-, methyl ester
Methyl 2-bromobutanoate
Methyl 2-bromobutyrate
Methyl α-bromobutyrate
2-Bromobutyric acid methyl ester
(±)-Methyl 2-bromobutanoate
α-Bromobutanoic acid methyl ester
NSC 21974
(dl)-(Methyl 2-bromobutyrate)
2-Bromobutanoic acid methyl ester
Identifiers:
SMILES:
CCC(Br)C(=O)OC
InChI:
InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3
Key Properties
Boiling Point
168 °C
CAS Common Chemistry
Melting Point
116 °C
CAS Common Chemistry
Density
1.40 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 | 181.03 g/mol | CAS Common Chemistry |
| 181.02899999999997 g/mol | RDKit | |
| 179.978591628 g/mol | RDKit | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4022 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 168 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Br)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c1-3-4(6)5(7)8-2/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UFQQDNMQADCHGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Butanoic acid, 2-bromo-, 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 | 1.3329 | RDKit |
| Molar Refractivity | 35.022 | RDKit |
