4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene

C₇H₃ClF₃NO₂CAS 121-17-5225.55 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitro

Properties

Molecular formula: C₇H₃ClF₃NO₂
Molar mass: 225.55 g/mol
Exact mass: 224.9804 Da
Density: 1.5421 g/mL (at 21 °C)
Melting point: −2.5 °C
Boiling point: 222 °C
Water solubility: insoluble
logP: 3.27Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed96.2% of notifiers
H315 Causes skin irritation86.8% of notifiers
H319 Causes serious eye irritation86.8% of notifiers
H335 May cause respiratory irritation84.9% of notifiers

Aggregated from 53 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

121-17-5

SMILES

O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl

InChIKey

TZGFQIXRVUHDLE-UHFFFAOYSA-N

InChI

InChI=1S/C7H3ClF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H

Weigh it out

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

Names and synonyms

17 names · show all

1-Chloro-2-nitro-4-(trifluoromethyl)benzene
Benzene, 1-chloro-2-nitro-4-(trifluoromethyl)-
Toluene, 4-chloro-α,α,α-trifluoro-3-nitro-
4-Chloro-α,α,α-trifluoro-3-nitrotoluene
3-Nitro-4-chloro-1-(trifluoromethyl)benzene
4-Chloro-3-nitrobenzotrifluoride
2-Nitro-4-(trifluoromethyl)-1-chlorobenzene
4-Chloro-3-nitro-1-(trifluoromethyl)benzene
2-Nitro-4-(trifluoromethyl)chlorobenzene
2-Chloro-5-(trifluoromethyl)nitrobenzene
(3-Nitro-4-chlorophenyl)trifluoromethane
2-Chloro-5-(trifluoromethyl)-1-nitrobenzene
3-Nitro-4-chlorobenzotrifluoride
6-Chloro-3-(trifluoromethyl)nitrobenzene
1-Chloro-4-trifluoromethyl-2-nitrobenzene
4-Trifluoromethyl-2-nitrochlorobenzene
NSC 8760

Work with 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-tert-Butyl-1-chloro-2-nitrobenzene58574-05-368 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-767 % similar 3-Chloro-4-fluoro-5-nitrobenzotrifluoride101646-02-066 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-265 % similar 4-Chloro-3,5-dinitrobenzotrifluoride393-75-964 % similar 4-Bromo-3-nitrobenzotrifluoride349-03-163 % similar 2-Nitro-4-(trifluoromethyl)aniline400-98-663 % similar 2-Nitro-4-(trifluoromethyl)phenol400-99-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-nitrobenzotrifluoride118-83-2 2-Chloro-4-nitrobenzotrifluoride151504-80-2 2-Chloro-6-trifluoromethylnicotinic acid280566-45-2 2-Chloro-1-nitro-3-(trifluoromethyl)benzene39974-35-1 3-Chloro-5-nitrobenzotrifluoride401-93-4 3-Chloro-4-nitrobenzotrifluoride402-11-9 2-Chloro-5-(trifluoromethyl)nicotinic acid505084-59-3 2-Chloro-5-nitrobenzotrifluoride777-37-7

Elsewhere

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