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2-Benzofurancarbonyl Chloride
CAS: 41717-28-6 | C9H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41717-28-6
Molecular Formula:
C9H5ClO2
Molecular Mass:
180.59 g/mol
Names and Synonyms:
2-Benzofurancarbonyl Chloride
2-Benzofurancarbonyl chloride
Coumarilic acid chloride
Coumariloyl chloride
Benzofuran-2-carboxylic acid chloride
2-Benzo[b]furancarbonyl chloride
NSC 162303
1-Benzofuran-2-carbonyl chloride
Benzo[b]furan-2-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1cc2ccccc2o1
InChI:
InChI=1S/C9H5ClO2/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H
Key Properties
Boiling Point
267-269 °C @ Press: 746 Torr
CAS Common Chemistry
Melting Point
54-55 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.59 g/mol | CAS Common Chemistry |
| 180.58999999999997 g/mol | RDKit | |
| 179.99780708 g/mol | RDKit | |
| Boiling Point | 267-269 °C @ Press: 746 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 46.39750000000001 | RDKit |
