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Beta-Nitropropionic Acid
CAS: 504-88-1 | C3H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-88-1
Molecular Formula:
C3H5NO4
Molecular Mass:
119.08 g/mol
Names and Synonyms:
Beta-Nitropropionic Acid
Propanoic acid, 3-nitro-
Propionic acid, 3-nitro-
3-Nitropropanoic acid
BNP
Bovinocidin
Hiptagenic acid
β-Nitropropionic acid
3-Nitropropionic acid
NSC 64266
Identifiers:
SMILES:
O=C(O)CC[N+](=O)[O-]
InChI:
InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
Key Properties
Melting Point
68-70 °C
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 | 119.08 g/mol | CAS Common Chemistry |
| 119.07600000000001 g/mol | RDKit | |
| 119.02185764000001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Nitropropionic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCN(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WBLZUCOIBUDNBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68-70 °C | CAS Common Chemistry |
| Name | 3-Nitropropionic acid | CAS Common Chemistry |
| beta-Nitropropionic acid | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.44 Ų | RDKit |
| LogP | -0.26219999999999977 | RDKit |
| Molar Refractivity | 24.114199999999997 | RDKit |
