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Molecule
2-Chloro-N-[3-(Trifluoromethyl)Phenyl]Acetamide
CAS: 351-38-2 · C9H7ClF3NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 351-38-2
- Molecular Formula
- C9H7ClF3NO
- Molecular Mass
- 237.61 g/mol
Identifiers
CAS Registry Number
351-38-2
SMILES
OC(CCl)=Nc1cccc(C(F)(F)F)c1
InChI Key
MOEJRZLPQODXGM-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2,(H,14,15)
Names and Synonyms
- 2-Chloro-N-[3-(Trifluoromethyl)Phenyl]Acetamide Synonym
- Acetamide, 2-chloro-N-[3-(trifluoromethyl)phenyl]- Synonym
- m-Acetotoluidide, 2-chloro-α,α,α-trifluoro- Synonym
- 2-Chloro-N-[3-(trifluoromethyl)phenyl]acetamide Synonym
- N-(3-Trifluoromethylphenyl)-2-chloroacetamide Synonym
- 2-Chloro-m-trifluoromethylacetanilide Synonym
- [(3-Trifluoromethylphenyl)aminocarbonylmethyl]chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.61 g/mol | CAS Common Chemistry |
| 237.60799999999998 g/mol | RDKit | |
| 237.608 g/mol | RDKit | |
| 237.605 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)C(F)(F)F)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClF3NO/c10-5-8(15)14-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=MOEJRZLPQODXGM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 2-Chloro-N-[3-(trifluoromethyl)phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.5322000000000013 | RDKit |
| 3.5322 | RDKit | |
| Molar Refractivity | 51.887800000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 237.016826184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 237.61 g/mol. Edit any field — others recompute live.
