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Molecule
2-Chloro-6-Methyl-3-Nitrophenol
CAS: 39183-20-5 · C7H6ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39183-20-5
- Molecular Formula
- C7H6ClNO3
- Molecular Mass
- 187.58 g/mol
Identifiers
CAS Registry Number
39183-20-5
SMILES
Cc1ccc([N+](=O)[O-])c(Cl)c1O
InChI Key
FYPOFAFXSGYVLK-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO3/c1-4-2-3-5(9(11)12)6(8)7(4)10/h2-3,10H,1H3
Names and Synonyms
- 2-Chloro-6-Methyl-3-Nitrophenol Synonym
- Phenol, 2-chloro-6-methyl-3-nitro- Synonym
- 2-Chloro-6-methyl-3-nitrophenol Synonym
- 2-Methyl-5-nitro-6-chlorophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.58 g/mol | CAS Common Chemistry |
| 187.58200000000002 g/mol | RDKit | |
| 187.582 g/mol | RDKit | |
| 187.579 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C(C(O)=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO3/c1-4-2-3-5(9(11)12)6(8)7(4)10/h2-3,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FYPOFAFXSGYVLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 2-Chloro-6-methyl-3-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 | 2.2622200000000006 | 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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8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
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.
