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5-(3-Chlorophenyl)-2-Furancarboxylic Acid
CAS: 41019-44-7 | C11H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41019-44-7
Molecular Formula:
C11H7ClO3
Molecular Mass:
222.63 g/mol
Names and Synonyms:
5-(3-Chlorophenyl)-2-Furancarboxylic Acid
2-Furancarboxylic acid, 5-(3-chlorophenyl)-
5-(3-Chlorophenyl)-2-furancarboxylic acid
5-(m-Chlorophenyl)-2-furancarboxylic acid
5-(3-Chlorophenyl)-2-furoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(-c2cccc(Cl)c2)o1
InChI:
InChI=1S/C11H7ClO3/c12-8-3-1-2-7(6-8)9-4-5-10(15-9)11(13)14/h1-6H,(H,13,14)
Key Properties
Melting Point
168-170 °C @ Solvent: Dichloromethane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.63 g/mol | CAS Common Chemistry |
| 222.62699999999998 g/mol | RDKit | |
| 222.008371764 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC(=CC1)C=2C=CC=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7ClO3/c12-8-3-1-2-7(6-8)9-4-5-10(15-9)11(13)14/h1-6H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OWEBZHHXEPQWQW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-170 °C @ Solvent: Dichloromethane | CAS Common Chemistry |
| Name | 5-(3-Chlorophenyl)-2-furancarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 3.2982000000000014 | RDKit |
| Molar Refractivity | 56.11330000000002 | RDKit |
