Benzenamine, 3-(trifluoromethyl)-
- Formula: C7H6F3N
- Molecular weight: 161.1244
- IUPAC Standard InChI: InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
- IUPAC Standard InChIKey: VIUDTWATMPPKEL-UHFFFAOYSA-N
- CAS Registry Number: 98-16-8
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: m-Toluidine, α,α,α-trifluoro-; α,α,α-Trifluoro-m-toluidine; m-(Trifluoromethyl)aniline; m-Amino-α,α,α-trifluorotoluene; m-Aminobenzal fluoride; m-Aminobenzotrifluoride; 1-Amino-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)aniline; 3-(Trifluoromethyl)benzenamine; 3-Aminobenzotrifluoride; 3-Trifluromethylaniline; Toluene, 3-amino-α,α,α-trifluoro-,; USAF ma-4; m-Abtf; UN 2948; NSC 4540
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Gas phase ion energetics data
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 204.8 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 197.2 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
De-protonation reactions
C7H5F3N- + =
By formula: C7H5F3N- + H+ = C7H6F3N
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 356.9 ± 2.1 | kcal/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 349.6 ± 2.0 | kcal/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [all data]
Notes
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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