2-Amino-4-(trifluoromethyl)benzonitrile

C₈H₅F₃N₂CAS 1483-54-1186.14 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: 86–89 °C
Boiling point: 122–127 °C (at 7 Torr)
logP: 2.16Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled50% of notifiers
H301 Toxic if swallowed50% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin50% of notifiers
H315 Causes skin irritation66.7% of notifiers
H317 May cause an allergic skin reaction33.3% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H331 Toxic if inhaled50% of notifiers
H335 May cause respiratory irritation50% 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, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1483-54-1

SMILES

N#Cc1ccc(C(F)(F)F)cc1N

InChIKey

IAIRNHIXDCZUCV-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzonitrile, 2-amino-4-(trifluoromethyl)-
p-Tolunitrile, 2-amino-α,α,α-trifluoro-
2-Cyano-5-trifluoromethylaniline
4-(Trifluoromethyl)anthranilonitrile

Work with 2-Amino-4-(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

2,4-Bis(trifluoromethyl)benzonitrile177952-38-464 % similar 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-062 % similar 2-Chloro-4-(trifluoromethyl)benzonitrile1813-33-860 % similar 2-Bromo-4-(trifluoromethyl)benzonitrile35764-15-960 % similar 2,5-Bis(trifluoromethyl)benzonitrile51012-27-259 % similar 3,4-Diaminobenzotrifluoride368-71-858 % similar 3-Cyano-4-fluorobenzotrifluoride4088-84-057 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-256 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Trifluoromethyl)-1H-benzimidazole312-73-2 2-Amino-5-cyanobenzotrifluoride327-74-2 2-Amino-3-(trifluoromethyl)benzonitrile58458-14-3 4-Cyano-3-(trifluoromethyl)aniline654-70-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook