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Molecule
5-(3-Chlorophenyl)-2-Furancarboxylic Acid
CAS: 41019-44-7 · C11H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41019-44-7
- Molecular Formula
- C11H7ClO3
- Molecular Mass
- 222.63 g/mol
Identifiers
CAS Registry Number
41019-44-7
SMILES
O=C(O)c1ccc(-c2cccc(Cl)c2)o1
InChI Key
OWEBZHHXEPQWQW-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(3-Chlorophenyl)-2-Furancarboxylic Acid Systematic Name
- 2-Furancarboxylic acid, 5-(3-chlorophenyl)- Synonym
- 5-(3-Chlorophenyl)-2-furancarboxylic acid Synonym
- 5-(m-Chlorophenyl)-2-furancarboxylic acid Synonym
- 5-(3-Chlorophenyl)-2-furoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.63 g/mol | CAS Common Chemistry |
| 222.62699999999998 g/mol | RDKit | |
| 222.627 g/mol | RDKit | |
| 222.624 g/mol | chempirical lib | |
| 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 |
| 46.53 Ų | chempirical lib | |
| LogP | 3.2982000000000014 | RDKit |
| 3.2982 | RDKit | |
| Molar Refractivity | 56.11330000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.008371764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 222.63 g/mol. Edit any field — others recompute live.
