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Molecule
5-Nitro-2-Furoyl Chloride
CAS: 25084-14-4 · C5H2ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25084-14-4
- Molecular Formula
- C5H2ClNO4
- Molecular Mass
- 175.53 g/mol
Identifiers
CAS Registry Number
25084-14-4
SMILES
O=C(Cl)c1ccc([N+](=O)[O-])o1
InChI Key
OLEFNFXYGGTROA-UHFFFAOYSA-N
InChI
InChI=1S/C5H2ClNO4/c6-5(8)3-1-2-4(11-3)7(9)10/h1-2H
Names and Synonyms
- 5-Nitro-2-Furoyl Chloride Systematic Name
- 2-Furancarbonyl chloride, 5-nitro- Synonym
- 2-Furoyl chloride, 5-nitro- Synonym
- 5-Nitro-2-furancarbonyl chloride Synonym
- 2-(Chlorocarbonyl)-5-nitrofuran Synonym
- 5-Nitrofuroyl chloride Synonym
- 5-Nitro-2-furoyl chloride Synonym
- NSC 74620 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.53 g/mol | CAS Common Chemistry |
| 175.527 g/mol | RDKit | |
| 175.524 g/mol | chempirical lib | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.35 Ų | RDKit |
| LogP | 1.5668000000000004 | RDKit |
| 1.5668 | RDKit | |
| Molar Refractivity | 35.5459 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.967235224 g/mol | RDKit |
| Boiling Point | 137 °C @ 15 Torr | CAS Common Chemistry |
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
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MW = 175.53 g/mol. Edit any field — others recompute live.
