3-Amino-4-nitrobenzotrifluoride

C₇H₅F₃N₂O₂CAS 402-14-2206.12 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
logP: 2.20Crippen estimate
Polar surface area: 69.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H331 Toxic if inhaled33.3% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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

402-14-2

SMILES

C1=CC(=C(C=C1C(F)(F)F)N)[N+](=O)[O-]

InChIKey

AUTLVHYEAAAKNM-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Amino-4-nitrobenzitrifluoride

Work with 3-Amino-4-nitrobenzotrifluoride

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

3-Fluoro-4-nitrobenzotrifluoride402-12-065 % similar 3-Chloro-4-nitrobenzotrifluoride402-11-963 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-762 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-261 % similar [2-Nitro-4-(trifluoromethyl)phenyl]hydrazine1513-50-460 % similar 5-Fluoro-2-nitrobenzenamine2369-11-159 % similar 4-Amino-3,5-dinitrobenzotrifluoride445-66-959 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-559 % 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-Nitro-5-(trifluoromethyl)aniline401-94-5

Elsewhere

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