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5-Nitro-2-Furoyl Chloride
CAS: 25084-14-4 | C5H2ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25084-14-4
Molecular Formula:
C5H2ClNO4
Molecular Mass:
175.53 g/mol
Names and Synonyms:
5-Nitro-2-Furoyl Chloride
2-Furancarbonyl chloride, 5-nitro-
2-Furoyl chloride, 5-nitro-
5-Nitro-2-furancarbonyl chloride
2-(Chlorocarbonyl)-5-nitrofuran
5-Nitrofuroyl chloride
5-Nitro-2-furoyl chloride
NSC 74620
Identifiers:
SMILES:
O=C(Cl)c1ccc([N+](=O)[O-])o1
InChI:
InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H
Key Properties
Boiling Point
137 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
38 °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 | 175.53 g/mol | CAS Common Chemistry |
| 175.527 g/mol | RDKit | |
| 174.967235224 g/mol | RDKit | |
| 175.524 g/mol | chempirical lib | |
| Boiling Point | 137 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OLEFNFXYGGTROA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 38 °C | CAS Common Chemistry |
| Name | 5-Nitro-2-furoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.35 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 1.5668000000000004 | RDKit |
| 1.5668 | RDKit | |
| -0.26 | chempirical lib | |
| Molar Refractivity | 35.5459 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
