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Molecule
5-Bromopentanoic Acid
CAS: 2067-33-6 · C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2067-33-6
- Molecular Formula
- C5H9BrO2
- Molecular Mass
- 181.03 g/mol
Identifiers
CAS Registry Number
2067-33-6
SMILES
O=C(O)CCCCBr
InChI Key
WNXNUPJZWYOKMW-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
Names and Synonyms
- 5-Bromopentanoic Acid Synonym
- Pentanoic acid, 5-bromo- Synonym
- Valeric acid, 5-bromo- Synonym
- 5-Bromopentanoic acid Synonym
- δ-Bromovaleric acid Synonym
- 5-Bromovaleric acid Synonym
- 1-Bromo-4-carboxybutane Synonym
- NSC 53507 Synonym
- 5-Bromo-1-pentanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=C(O)CCCCBr | CAS Common Chemistry |
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| InChI | InChI=1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WNXNUPJZWYOKMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38-40 °C | CAS Common Chemistry |
| Name | 5-Bromopentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.6362 | RDKit |
| Molar Refractivity | 35.2808 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 179.978591628 g/mol | RDKit |
| Boiling Point | 142-145 °C @ 15 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
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MW = 181.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO2.
