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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
Names and Synonyms:
2-Bromopentanoic Acid
Pentanoic acid, 2-bromo-
Valeric acid, 2-bromo-
2-Bromopentanoic acid
α-Bromovaleric acid
α-Bromopentanoic acid
2-Bromovaleric acid
DL-α-Bromovaleric acid
(±)-α-Bromopentanoic acid
(±)-2-Bromovaleric acid
(±)-2-Bromopentanoic acid
NSC 184
Identifiers:
SMILES:
CCCC(Br)C(=O)O
InChI:
InChI=1S/C5H9BrO2/c1-2-3-4(6)5(7)8/h4H,2-3H2,1H3,(H,7,8)
Key Properties
Boiling Point
132-135 °C
CAS Common Chemistry
Melting Point
252 °C (sublm)
CAS Common Chemistry
Density
1.48 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| 179.978591628 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4750 g/cm3 @ Temp: 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 |
| Molar Refractivity | 35.258799999999994 | RDKit |
