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Molecule
4-Chloro-5-Methyl-2-Nitrophenol
CAS: 7147-89-9 · C7H6ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7147-89-9
- Molecular Formula
- C7H6ClNO3
- Molecular Mass
- 187.58 g/mol
Identifiers
CAS Registry Number
7147-89-9
SMILES
Cc1cc(O)c([N+](=O)[O-])cc1Cl
InChI Key
JBMGJOKJUYGIJH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
Names and Synonyms
- 4-Chloro-5-Methyl-2-Nitrophenol Synonym
- Phenol, 4-chloro-5-methyl-2-nitro- Synonym
- m-Cresol, 4-chloro-6-nitro- Synonym
- 4-Chloro-5-methyl-2-nitrophenol Synonym
- 4-Chloro-3-methyl-6-nitrophenol Synonym
- 4-Chloro-6-nitro-m-cresol Synonym
- 4-Chloro-6-nitro-3-methylphenol Synonym
- NSC 28451 Synonym
- 4-Chloro-6-nitro-3-cresol 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)=C(C=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBMGJOKJUYGIJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C | CAS Common Chemistry |
| Name | 4-Chloro-5-methyl-2-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 2.26222 | RDKit |
| 2.2622 | RDKit | |
| Molar Refractivity | 44.508200000000016 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...
10 ppm
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1
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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 = 187.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO3.
