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Molecule
Bromoisobutyric Acid
CAS: 2052-01-9 · C4H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2052-01-9
- Molecular Formula
- C4H7BrO2
- Molecular Mass
- 167.00 g/mol
Identifiers
CAS Registry Number
2052-01-9
SMILES
CC(C)(Br)C(=O)O
InChI Key
XXSPGBOGLXKMDU-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
Names and Synonyms
- Bromoisobutyric Acid Synonym
- Propanoic acid, 2-bromo-2-methyl- Synonym
- Propionic acid, 2-bromo-2-methyl- Synonym
- Isobutyric acid, α-bromo- Synonym
- 2-Bromo-2-methylpropanoic acid Synonym
- α-Bromoisobutyric acid Synonym
- Isobromobutyric acid Synonym
- α-Bromo-α-methylpropionic acid Synonym
- 2-Bromoisobutyric acid Synonym
- 2-Bromo-2-methylpropionic acid Synonym
- Bromoisobutyric acid Synonym
- NSC 41213 Synonym
- 2-Methyl-2-bromopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.00 g/mol | CAS Common Chemistry |
| 167.002 g/mol | RDKit | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=XXSPGBOGLXKMDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48.5 °C | CAS Common Chemistry |
| Name | Bromoisobutyric acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 167.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
