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Molecule
2-Benzofurancarbonyl Chloride
CAS: 41717-28-6 · C9H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41717-28-6
- Molecular Formula
- C9H5ClO2
- Molecular Mass
- 180.59 g/mol
Identifiers
CAS Registry Number
41717-28-6
SMILES
O=C(Cl)c1cc2ccccc2o1
InChI Key
ZJDRDTZQVOCKPI-UHFFFAOYSA-N
InChI
InChI=1S/C9H5ClO2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
Names and Synonyms
- 2-Benzofurancarbonyl Chloride Systematic Name
- 2-Benzofurancarbonyl chloride Synonym
- Coumarilic acid chloride Synonym
- Coumariloyl chloride Synonym
- Benzofuran-2-carboxylic acid chloride Synonym
- 2-Benzo[b]furancarbonyl chloride Synonym
- NSC 162303 Synonym
- 1-Benzofuran-2-carbonyl chloride Synonym
- Benzo[b]furan-2-carbonyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.59 g/mol | CAS Common Chemistry |
| 180.58999999999997 g/mol | RDKit | |
| 180.587 g/mol | chempirical lib | |
| Canonical SMILES | O=C(Cl)C=1OC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5ClO2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=ZJDRDTZQVOCKPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 54-55 °C | CAS Common Chemistry |
| Name | 2-Benzofurancarbonyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 2.8118000000000007 | RDKit |
| 2.8118 | RDKit | |
| Molar Refractivity | 46.39750000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.99780708 g/mol | RDKit |
| Boiling Point | 267-269 °C @ 746 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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 = 180.59 g/mol. Edit any field — others recompute live.
