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Molecule
Chlorferon
CAS: 6174-86-3 · C10H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6174-86-3
- Molecular Formula
- C10H7ClO3
- Molecular Mass
- 210.62 g/mol
Identifiers
CAS Registry Number
6174-86-3
SMILES
Cc1c(Cl)c(=O)oc2cc(O)ccc12
InChI Key
ODZHLDRQCZXQFQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
Names and Synonyms
- Chlorferon Synonym
- 2H-1-Benzopyran-2-one, 3-chloro-7-hydroxy-4-methyl- Synonym
- Coumarin, 3-chloro-7-hydroxy-4-methyl- Synonym
- Umbelliferone, 3-chloro-4-methyl- Synonym
- 3-Chloro-7-hydroxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 3-Chloro-7-hydroxy-4-methylcoumarin Synonym
- 3-Chloro-4-methyl-7-hydroxycoumarin Synonym
- Chlorferone Synonym
- 7-Hydroxy-4-methyl-3-chlorocoumarin Synonym
- NSC 24924 Synonym
- NSC 44204 Synonym
- Chlorferon Synonym
- 3-Chloro-7-hydroxy-4-methyl-2H-chromen-2-one Synonym
- 3-Chloro-7-hydroxy-4-methylchromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.62 g/mol | CAS Common Chemistry |
| 210.616 g/mol | RDKit | |
| 210.613 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC=2C=C(O)C=CC2C(=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ODZHLDRQCZXQFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | Chlorferon | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 2.46042 | RDKit |
| 2.4604 | RDKit | |
| Molar Refractivity | 53.895800000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 210.008371764 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 |
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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 = 210.62 g/mol. Edit any field — others recompute live.
