3-Nitro-5-(trifluoromethyl)aniline

C₇H₅F₃N₂O₂CAS 401-94-5206.12 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: 80–81.5 °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 swallowed100% of notifiers
H311 Toxic in contact with skin71.4% of notifiers
H312 Harmful in contact with skin28.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation42.9% of notifiers

Aggregated from 7 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

401-94-5

SMILES

Nc1cc([N+](=O)[O-])cc(C(F)(F)F)c1

InChIKey

LTVWXWWSCLXXAT-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

7 names

3-Nitro-5-(trifluoromethyl)benzenamine
Benzenamine, 3-nitro-5-(trifluoromethyl)-
m-Toluidine, α,α,α-trifluoro-5-nitro-
3-Trifluoromethyl-5-nitroaniline
5-Trifluoromethyl-3-nitroaniline
3-Nitro-5-trifluoromethylaniline
3-Amino-5-nitrobenzotrifluoride

Work with 3-Nitro-5-(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

1-Nitro-3,5-bis(trifluoromethyl)benzene328-75-674 % similar Alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene401-99-074 % similar 3,5-Dinitroaniline618-87-165 % similar 3-Hydroxy-5-nitrobenzotrifluoride349-57-562 % similar 3-Chloro-5-nitrobenzotrifluoride401-93-462 % similar 3-Bromo-5-nitrobenzotrifluoride630125-49-462 % similar 3-Fluoro-5-nitrobenzenamine2369-12-258 % similar 3-Methoxy-5-nitrobenzotrifluoride328-79-057 % 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 2-Nitro-4-(trifluoromethyl)aniline400-98-6 3-Amino-4-nitrobenzotrifluoride402-14-2

Elsewhere

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