Back to Search
2-Bromobutyric Acid
CAS: 80-58-0 | C4H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-58-0
Molecular Formula:
C4H7BrO2
Molecular Mass:
167.00 g/mol
Names and Synonyms:
2-Bromobutyric Acid
Butanoic acid, 2-bromo-
Butyric acid, 2-bromo-
2-Bromobutanoic acid
α-Bromobutyric acid
2-Bromobutyric acid
α-Bromo-n-butyric acid
DL-α-Bromobutyric acid
DL-2-Bromo-n-butyric acid
(±)-2-Bromobutyric acid
(±)-α-Bromobutanoic acid
(RS)-α-Bromobutyric acid
(RS)-2-Bromobutyric acid
(±)-2-Bromobutanoic acid
NSC 8024
Identifiers:
SMILES:
CCC(Br)C(=O)O
InChI:
InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
Key Properties
Boiling Point
181-182 °C
CAS Common Chemistry
Melting Point
-4 °C
CAS Common Chemistry
Density
1.57 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 | 167.00 g/mol | CAS Common Chemistry |
| 167.00199999999998 g/mol | RDKit | |
| 165.962941564 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.5671 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromobutyric_acid | CAS Common Chemistry |
| Boiling Point | 181-182 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Br)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=YAQLSKVCTLCIIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -4 °C | CAS Common Chemistry |
| Name | 2-Bromobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2445000000000002 | RDKit |
| Molar Refractivity | 30.64179999999999 | RDKit |
