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2-Furoyl Chloride
CAS: 527-69-5 | C5H3ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
527-69-5
Molecular Formula:
C5H3ClO2
Molecular Weight:
130.52999999999997 g/mol
Names and Synonyms:
2-Furoyl Chloride
2-Furancarbonyl chloride
2-Furoyl chloride
α-Furoic chloride
Pyromucyl chloride
2-(Chlorocarbonyl)furan
2-Furancarboxylic acid chloride
2-(Chloroformyl)furan
2-Furoic acid chloride
Furan-2-carboxylic chloride
2-Furanoyl chloride
2-Furylcarbonyl chloride
2-Furoic chloride
2-Furanylcarbonyl chloride
2-Furanoic acid chloride
Furan-2-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1ccco1
InChI:
InChI=1S/C5H3ClO2/c6-5(7)4-2-1-3-8-4/h1-3H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.52999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.982157016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.21 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6586 | RDKit |
| molecular_mass | 130.53 g/mol | Legacy Database |
| density | 1.32 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Furoyl_chloride None | Legacy Database |
| cas-boiling-point | 173 °C None | Legacy Database |
| cas-canonical-smile | O=C(Cl)C=1OC=CC1 None | Legacy Database |
| cas-density | 1.3227 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H3ClO2/c6-5(7)4-2-1-3-8-4/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=OFTKFKYVSBNYEC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -2 °C None | Legacy Database |
| cas-name | 2-Furancarbonyl chloride None | Legacy Database |
| wikipedia-name | 2-Furoyl chloride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.891499999999997 | RDKit |
