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Molecule
1-Chloro-5-Fluoro-4-Methyl-2-Nitrobenzene
CAS: 18349-11-6 · C7H5ClFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18349-11-6
- Molecular Formula
- C7H5ClFNO2
- Molecular Mass
- 189.57 g/mol
Identifiers
CAS Registry Number
18349-11-6
SMILES
Cc1cc([N+](=O)[O-])c(Cl)cc1F
InChI Key
SJDPAVRCQNFVDM-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3
Names and Synonyms
- 1-Chloro-5-Fluoro-4-Methyl-2-Nitrobenzene Systematic Name
- Benzene, 1-chloro-5-fluoro-4-methyl-2-nitro- Synonym
- Toluene, 4-chloro-2-fluoro-5-nitro- Synonym
- 1-Chloro-5-fluoro-4-methyl-2-nitrobenzene Synonym
- 4-Chloro-2-fluoro-5-nitrotoluene Synonym
- 2-Chloro-4-fluoro-5-methylnitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.57 g/mol | CAS Common Chemistry |
| 189.573 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=C(F)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJDPAVRCQNFVDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-5-fluoro-4-methyl-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.6957200000000006 | RDKit |
| 2.6957 | RDKit | |
| Molar Refractivity | 42.80140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 188.9992843 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 189.57 g/mol. Edit any field — others recompute live.
