Back to Search
Molecule
4-Bromobutanoic Acid
CAS: 2623-87-2 · C4H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2623-87-2
- Molecular Formula
- C4H7BrO2
- Molecular Mass
- 167.00 g/mol
Identifiers
CAS Registry Number
2623-87-2
SMILES
O=C(O)CCCBr
InChI Key
GRHQDJDRGZFIPO-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7)
Names and Synonyms
- 4-Bromobutanoic Acid Synonym
- Butanoic acid, 4-bromo- Synonym
- Butyric acid, 4-bromo- Synonym
- 4-Bromobutanoic acid Synonym
- 4-Bromobutyric acid Synonym
- γ-Bromobutyric acid Synonym
- Carboxypropyl bromide Synonym
- NSC 99322 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 | |
| Canonical SMILES | O=C(O)CCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c5-3-1-2-4(6)7/h1-3H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=GRHQDJDRGZFIPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-42.5 °C | CAS Common Chemistry |
| Name | 4-Bromobutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2461 | RDKit |
| Molar Refractivity | 30.66379999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 165.962941564 g/mol | RDKit |
| Boiling Point | 163-165 °C @ 2 Torr | CAS Common Chemistry |
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 = 167.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
