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Molecule
Flurochloridone
CAS: 61213-25-0 · C12H10Cl2F3NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61213-25-0
- Molecular Formula
- C12H10Cl2F3NO
- Molecular Mass
- 312.12 g/mol
Identifiers
CAS Registry Number
61213-25-0
SMILES
O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1
InChI Key
OQZCSNDVOWYALR-UHFFFAOYSA-N
InChI
InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2
Names and Synonyms
- Flurochloridone Common Name
- 2-Pyrrolidinone, 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]- Synonym
- 3-Chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]-2-pyrrolidinone Synonym
- R 40244 Synonym
- Racer Synonym
- Fluorochloridone Synonym
- Racer 25 Synonym
- Flurochloridone Synonym
- Rainbow Synonym
- Twin Gold Pack Synonym
- Racer 250 EC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.12 g/mol | CAS Common Chemistry |
| 312.118 g/mol | RDKit | |
| 312.112 g/mol | chempirical lib | |
| Boiling Point | 212.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1N(C2=CC=CC(=C2)C(F)(F)F)CC(CCl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OQZCSNDVOWYALR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 55.6-79.7 °C | CAS Common Chemistry |
| Name | Flurochloridone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 3.514400000000002 | RDKit |
| 3.5144 | RDKit | |
| Molar Refractivity | 67.64800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 311.00915396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 312.12 g/mol. Edit any field — others recompute live.
