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4-Chloro-3-(Trifluoromethyl)Phenol
CAS: 6294-93-5 | C7H4ClF3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6294-93-5
Molecular Formula:
C7H4ClF3O
Molecular Mass:
196.55 g/mol
Names and Synonyms:
4-Chloro-3-(Trifluoromethyl)Phenol
Phenol, 4-chloro-3-(trifluoromethyl)-
m-Cresol, 4-chloro-α,α,α-trifluoro-
4-Chloro-3-(trifluoromethyl)phenol
NSC 11757
2-Chloro-5-hydroxybenzotrifluoride
Identifiers:
SMILES:
Oc1ccc(Cl)c(C(F)(F)F)c1
InChI:
InChI=1S/C7H4ClF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H
Key Properties
Boiling Point
120-122 °C @ Press: 27 Torr
CAS Common Chemistry
Melting Point
43 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.55 g/mol | CAS Common Chemistry |
| 196.55499999999998 g/mol | RDKit | |
| 195.990277088 g/mol | RDKit | |
| Boiling Point | 120-122 °C @ Press: 27 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(O)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClF3O/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,12H | CAS Common Chemistry |
| InChI Key | InChIKey=ZLFPIEUWXNRPNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-(trifluoromethyl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.064400000000001 | RDKit |
| Molar Refractivity | 38.11880000000001 | RDKit |
