2-Nitro-4-(trifluoromethyl)aniline

C₇H₅F₃N₂O₂CAS 400-98-6206.12 g/mol

Open in Covalent MOL file

Alkyl halide Nitro Primary amine

Properties

Molecular formula: C₇H₅F₃N₂O₂
Molar mass: 206.12 g/mol
Exact mass: 206.0303 Da
Melting point: 109–110 °C
logP: 2.20Crippen estimate
Polar surface area: 69.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed97.8% of notifiers
H311 Toxic in contact with skin11.1% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.8% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

400-98-6

SMILES

Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]

InChIKey

ATXBGHLILIABGX-UHFFFAOYSA-N

InChI

InChI=1S/C7H5F3N2O2/c8-7(9,10)4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Benzenamine, 2-nitro-4-(trifluoromethyl)-
p-Toluidine, α,α,α-trifluoro-2-nitro-
2-Nitro-4-(trifluoromethyl)benzenamine
α,α,α-Trifluoro-2-nitro-p-toluidine
4-Amino-3-nitrobenzotrifluoride
4-(Trifluoromethyl)-2-nitroaniline
1-Amino-2-nitro-4-trifluoromethylbenzene
TX 101
NSC 13396
NSC 9429
(2-Nitro-4-trifluoromethylphenyl)amine

Work with 2-Nitro-4-(trifluoromethyl)aniline

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-(1,1-Dimethylethyl)-2-nitrobenzenamine6310-19-668 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-767 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-265 % similar [2-Nitro-4-(trifluoromethyl)phenyl]hydrazine1513-50-464 % similar 4-Amino-3,5-dinitrobenzotrifluoride445-66-964 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-563 % similar 4-Bromo-3-nitrobenzotrifluoride349-03-163 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2-Dihydro-2-oxo-6-(trifluoromethyl)-3-pyridinecarboxamide116548-03-9 4-Nitro-alpha,alpha,alpha-trifluoro-o-toluidine121-01-7 2-Nitro-3-(trifluoromethyl)aniline386-71-0 4-Nitro-3-(trifluoromethyl)aniline393-11-3 2-Amino-4-nitrobenzotrifluoride393-49-7 3-Nitro-5-(trifluoromethyl)aniline401-94-5 3-Amino-4-nitrobenzotrifluoride402-14-2

Elsewhere

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