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Molecule
4-Chloro-2-Nitrobenzenemethanol
CAS: 22996-18-5 · C7H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22996-18-5
- Molecular Formula
- C7H6ClNO3
- Molecular Mass
- 187.58 g/mol
Identifiers
CAS Registry Number
22996-18-5
SMILES
O=[N+]([O-])c1cc(Cl)ccc1CO
InChI Key
OAHGNOHGHOTZQU-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2
Names and Synonyms
- 4-Chloro-2-Nitrobenzenemethanol Systematic Name
- Benzenemethanol, 4-chloro-2-nitro- Synonym
- Benzyl alcohol, 4-chloro-2-nitro- Synonym
- 4-Chloro-2-nitrobenzenemethanol Synonym
- 4-Chloro-2-nitrobenzyl alcohol Synonym
- (4-Chloro-2-nitrophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.58 g/mol | CAS Common Chemistry |
| 187.582 g/mol | RDKit | |
| 187.579 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(Cl)=CC=C1CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OAHGNOHGHOTZQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-nitrobenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.7404999999999995 | RDKit |
| 1.7405 | RDKit | |
| Molar Refractivity | 44.02920000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 187.003620732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 187.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO3.
