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Molecule
7-Chloro-4-Hydroxyquinoline
CAS: 86-99-7 · C9H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-99-7
- Molecular Formula
- C9H6ClNO
- Molecular Mass
- 179.61 g/mol
Identifiers
CAS Registry Number
86-99-7
SMILES
O=c1cc[nH]c2cc(Cl)ccc12
InChI Key
XMFXTXKSWIDMER-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)
Names and Synonyms
- 7-Chloro-4-Hydroxyquinoline Systematic Name
- 4-Quinolinol, 7-chloro- Synonym
- 7-Chloro-4-quinolinol Synonym
- 7-Chloro-4-hydroxyquinoline Synonym
- 4-Hydroxy-7-chloroquinoline Synonym
- NSC 38928 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.61 g/mol | CAS Common Chemistry |
| 179.606 g/mol | RDKit | |
| 179.603 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC2=C(O)C=CN=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XMFXTXKSWIDMER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-279 °C | CAS Common Chemistry |
| Name | 7-Chloro-4-hydroxyquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.1814999999999998 | RDKit |
| 2.1815 | RDKit | |
| Molar Refractivity | 49.57870000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
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MW = 179.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClNO.
