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Molecule
Chlorquinaldol
CAS: 72-80-0 · C10H7Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 72-80-0
- Molecular Formula
- C10H7Cl2NO
- Molecular Mass
- 228.08 g/mol
Identifiers
CAS Registry Number
72-80-0
SMILES
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
InChI Key
GPTXWRGISTZRIO-UHFFFAOYSA-N
InChI
InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3
Names and Synonyms
- Chlorquinaldol Synonym
- 8-Quinolinol, 5,7-dichloro-2-methyl- Synonym
- 5,7-Dichloro-2-methyl-8-quinolinol Synonym
- Chlorquinaldol Synonym
- 5,7-Dichloro-8-hydroxyquinaldine Synonym
- 5,7-Dichloro-2-methyl-8-hydroxyquinoline Synonym
- 5,7-Dichloro-8-quinaldinol Synonym
- Gyno-Sterosan Synonym
- Siogene Synonym
- Siosteran Synonym
- Sterosan Synonym
- Steroxin Synonym
- Saprosan Synonym
- Siogen Synonym
- Siogeno Synonym
- Siogenon Synonym
- Chlorchinaldol Synonym
- Afungil Synonym
- Siogenal Synonym
- Sterozan Synonym
- Vagisteran Synonym
- Chloquinan Synonym
- Siosept Synonym
- Florabina Synonym
- Chlorguinaldon Synonym
- Chlorchinaldin Synonym
- Acnosan Synonym
- 5,7-Dichloro-8-hydroxy-2-methylquinoline Synonym
- Hydroxydichloroquinaldinol Synonym
- Gynotherax Synonym
- Quesil Synonym
- 5,7-Dichloro-2-styrylquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.08 g/mol | CAS Common Chemistry |
| 228.078 g/mol | RDKit | |
| 228.072 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorquinaldol | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C=2C=CC(=NC2C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPTXWRGISTZRIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5 °C | CAS Common Chemistry |
| Name | Chlorquinaldol | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 3.5556200000000016 | RDKit |
| 3.5556 | RDKit | |
| Molar Refractivity | 58.16480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 226.990469204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 228.08 g/mol. Edit any field — others recompute live.
