2-Amino-3-(trifluoromethyl)benzonitrile

C₈H₅F₃N₂CAS 58458-14-3186.14 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Primary amine

Properties

Molecular formula: C₈H₅F₃N₂
Molar mass: 186.14 g/mol
Exact mass: 186.0405 Da
Melting point: 72 °C
logP: 2.16Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% 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 irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

58458-14-3

SMILES

N#Cc1cccc(C(F)(F)F)c1N

InChIKey

UHOSMRSMWHLHJO-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F3N2/c9-8(10,11)6-3-1-2-5(4-12)7(6)13/h1-3H,13H2

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 2-amino-3-(trifluoromethyl)-
2-Amino-3-trifluoromethylbenzonitrile

Work with 2-Amino-3-(trifluoromethyl)benzonitrile

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

2-(Trifluoromethyl)benzonitrile447-60-967 % similar 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-162 % similar 2,6-Bis(trifluoromethyl)benzonitrile25753-25-756 % similar 2-Amino-3-fluorobenzonitrile115661-37-556 % similar 2-Amino-3-bromobenzonitrile114344-60-453 % similar 2-Fluoro-6-(trifluoromethyl)aniline144851-61-653 % similar 2-Chloro-6-(trifluoromethyl)benzenamine433-94-353 % similar 2-Amino-3-chlorobenzonitrile53312-77-953 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Amino-4-(trifluoromethyl)benzonitrile1483-54-1 2-(Trifluoromethyl)-1H-benzimidazole312-73-2 2-Amino-5-cyanobenzotrifluoride327-74-2 4-Cyano-3-(trifluoromethyl)aniline654-70-6

Elsewhere

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