Back to Search
Molecule
5-Chloro-2-Benzofurancarboxylic Acid
CAS: 10242-10-1 · C9H5ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10242-10-1
- Molecular Formula
- C9H5ClO3
- Molecular Mass
- 196.59 g/mol
Identifiers
CAS Registry Number
10242-10-1
SMILES
O=C(O)c1cc2cc(Cl)ccc2o1
InChI Key
JETRXAHRPACNMA-UHFFFAOYSA-N
InChI
InChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
Names and Synonyms
- 5-Chloro-2-Benzofurancarboxylic Acid Synonym
- 2-Benzofurancarboxylic acid, 5-chloro- Synonym
- 5-Chloro-2-benzofurancarboxylic acid Synonym
- 5-Chlorocoumarilic acid Synonym
- 5-Chlorobenzo[b]furan-2-carboxylic acid Synonym
- 5-Chloro-1-benzofuran-2-carboxylic acid Synonym
- RT 63 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 215-217 °C | CAS Common Chemistry |
| Molecular Mass | 196.59 g/mol | CAS Common Chemistry |
| 196.589 g/mol | RDKit | |
| 196.586 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1OC=2C=CC(Cl)=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5ClO3/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JETRXAHRPACNMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-benzofurancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 2.7844000000000007 | RDKit |
| 2.7844 | RDKit | |
| Molar Refractivity | 48.18330000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.9927217 g/mol | RDKit |
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
Convert
Quick conversion
MW = 196.59 g/mol. Edit any field — others recompute live.
