4-Amino-3-chloro-5-nitrobenzotrifluoride

C₇H₄ClF₃N₂O₂CAS 57729-79-0240.57 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitro Primary amine

Properties

Molecular formula: C₇H₄ClF₃N₂O₂
Molar mass: 240.57 g/mol
Exact mass: 239.9913 Da
logP: 2.85Crippen estimate
Polar surface area: 69.2 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed13% of notifiers
H312 Harmful in contact with skin13% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled13% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 46 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

57729-79-0

SMILES

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

InChIKey

JLWRJMVXRUKFPA-UHFFFAOYSA-N

InChI

InChI=1S/C7H4ClF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2

Weigh it out

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

Names and synonyms

1 names

2-Chloro-6-nitro-4-(trifluoromethyl)aniline

Work with 4-Amino-3-chloro-5-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

4-Amino-3,5-dinitrobenzotrifluoride445-66-977 % similar 3-Chloro-4-fluoro-5-nitrobenzotrifluoride101646-02-069 % similar 4-Amino-3-bromo-5-nitrobenzotrifluoride113170-71-166 % similar 4-Chloro-3,5-dinitrobenzotrifluoride393-75-963 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-563 % similar 3-Chloro-4-nitrobenzotrifluoride402-11-963 % similar 2,4-Dichloro-6-nitroaniline2683-43-462 % similar 6-Chloro-2,4-dinitroaniline3531-19-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate175137-27-6 5-Chloro-2-nitro-4-(trifluoromethyl)aniline35375-74-7 2-Chloro-4-nitro-6-(trifluoromethyl)benzenamine400-67-9

Elsewhere

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