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Molecule
2,5-Dimethyl-3-Furancarbonyl Chloride
CAS: 50990-93-7 · C7H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 50990-93-7
- Molecular Formula
- C7H7ClO2
- Molecular Mass
- 158.58 g/mol
Identifiers
CAS Registry Number
50990-93-7
SMILES
Cc1cc(C(=O)Cl)c(C)o1
InChI Key
RWORXZHVOUPMMM-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO2/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3
Names and Synonyms
- 2,5-Dimethyl-3-Furancarbonyl Chloride Synonym
- 3-Furancarbonyl chloride, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-3-furancarbonyl chloride Synonym
- 2,5-Dimethyl-3-furoyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.58 g/mol | CAS Common Chemistry |
| 158.584 g/mol | RDKit | |
| 158.581 g/mol | chempirical lib | |
| Boiling Point | 87-89 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO2/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWORXZHVOUPMMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20 °C | CAS Common Chemistry |
| Name | 2,5-Dimethyl-3-furancarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.2754400000000006 | RDKit |
| 2.2754 | RDKit | |
| Molar Refractivity | 38.36550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 158.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 158.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO2.
