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Molecule
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
Identifiers
CAS Registry Number
80-58-0
SMILES
CCC(Br)C(=O)O
InChI Key
YAQLSKVCTLCIIE-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)
Names and Synonyms
- 2-Bromobutyric Acid Systematic Name
- Butanoic acid, 2-bromo- Synonym
- Butyric acid, 2-bromo- Synonym
- 2-Bromobutanoic acid Synonym
- α-Bromobutyric acid Synonym
- 2-Bromobutyric acid Synonym
- α-Bromo-n-butyric acid Synonym
- DL-α-Bromobutyric acid Synonym
- DL-2-Bromo-n-butyric acid Synonym
- (±)-2-Bromobutyric acid Synonym
- (±)-α-Bromobutanoic acid Synonym
- (RS)-α-Bromobutyric acid Synonym
- (RS)-2-Bromobutyric acid Synonym
- (±)-2-Bromobutanoic acid Synonym
- NSC 8024 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.00 g/mol | CAS Common Chemistry |
| 167.00199999999998 g/mol | RDKit | |
| 167.002 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.5671 g/cm3 @ 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 |
| 1.2445 | RDKit | |
| Molar Refractivity | 30.64179999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 165.962941564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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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Quick conversion
MW = 167.00 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
