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Molecule
3-Chloro-4-Nitrobenzotrifluoride
CAS: 402-11-9 · C7H3ClF3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 402-11-9
- Molecular Formula
- C7H3ClF3NO2
- Molecular Mass
- 225.55 g/mol
Identifiers
CAS Registry Number
402-11-9
SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)cc1Cl
InChI Key
CZWWSPDHNLAYRJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H
Names and Synonyms
- 3-Chloro-4-Nitrobenzotrifluoride Synonym
- Benzene, 2-chloro-1-nitro-4-(trifluoromethyl)- Synonym
- Toluene, 3-chloro-4-nitro-α,α,α-trifluoro- Synonym
- 2-Chloro-1-nitro-4-(trifluoromethyl)benzene Synonym
- 3-Chloro-4-nitrobenzotrifluoride Synonym
- 2-Chloro-4-(trifluoromethyl)-1-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.55 g/mol | CAS Common Chemistry |
| 225.55299999999997 g/mol | RDKit | |
| 225.553 g/mol | RDKit | |
| Density | 1.53 g/cm³ | CAS Common Chemistry |
| 1.527 g/cm3 @ 24 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF3NO2/c8-5-3-4(7(9,10)11)1-2-6(5)12(13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CZWWSPDHNLAYRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-4-nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.2670000000000003 | RDKit |
| 3.267 | RDKit | |
| Molar Refractivity | 43.10840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 224.980440676 g/mol | RDKit |
| Boiling Point | 116 °C @ 28 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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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Quick conversion
MW = 225.55 g/mol; density = 1.530 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClF3NO2.
