Back to Search
Molecule
2-Bromopentanoic Acid
CAS: 584-93-0 · C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 584-93-0
- Molecular Formula
- C5H9BrO2
- Molecular Mass
- 181.03 g/mol
Identifiers
CAS Registry Number
584-93-0
SMILES
CCCC(Br)C(=O)O
InChI Key
WMFATTFQNRPXBQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
Names and Synonyms
- 2-Bromopentanoic Acid Systematic Name
- Pentanoic acid, 2-bromo- Synonym
- Valeric acid, 2-bromo- Synonym
- 2-Bromopentanoic acid Synonym
- α-Bromovaleric acid Synonym
- α-Bromopentanoic acid Synonym
- 2-Bromovaleric acid Synonym
- DL-α-Bromovaleric acid Synonym
- (±)-α-Bromopentanoic acid Synonym
- (±)-2-Bromovaleric acid Synonym
- (±)-2-Bromopentanoic acid Synonym
- NSC 184 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4750 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 132-135 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(Br)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WMFATTFQNRPXBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 252 °C (sublm) | CAS Common Chemistry |
| Name | 2-Bromopentanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.6345999999999998 | RDKit |
| 1.6346 | RDKit | |
| Molar Refractivity | 35.258799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 179.978591628 g/mol | RDKit |
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 = 181.03 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO2.
