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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 Weight:
175.527 g/mol
Names and Synonyms:
5-Nitro-2-Furoyl Chloride
NSC 74620
5-Nitro-2-furoyl chloride
5-Nitrofuroyl chloride
2-(Chlorocarbonyl)-5-nitrofuran
5-Nitro-2-furancarbonyl chloride
2-Furoyl chloride, 5-nitro-
2-Furancarbonyl chloride, 5-nitro-
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 175.527 g/mol | RDKit |
| Exact | Exact Molecular Weight | 174.967235224 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 73.35 Ų | RDKit |
| Physical Properties | LogP | 1.5668000000000004 | RDKit |
| molecular_mass | 175.53 g/mol | Legacy Database | |
| cas-boiling-point | 137 °C @ Press: 15 Torr | Legacy Database | |
| cas-canonical-smile | O=C(Cl)C=1OC(=CC1)N(=O)=O | Legacy Database | |
| cas-inchi | InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H | Legacy Database | |
| cas-inchi-key | InChIKey=OLEFNFXYGGTROA-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 38 °C | Legacy Database | |
| cas-name | 5-Nitro-2-furoyl chloride | Legacy Database | |
| Molar | Molar Refractivity | 35.5459 | RDKit |
