3-Chloro-4-nitrobenzotrifluoride

C₇H₃ClF₃NO₂CAS 402-11-9225.55 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: 1.527 g/mL (at 24 °C)
Boiling point: 116 °C (at 28 Torr)
logP: 3.27Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed83.3% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 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

402-11-9

SMILES

O=[N+]([O-])c1ccc(C(F)(F)F)cc1Cl

InChIKey

CZWWSPDHNLAYRJ-UHFFFAOYSA-N

InChI

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

4 names

Benzene, 2-chloro-1-nitro-4-(trifluoromethyl)-
Toluene, 3-chloro-4-nitro-α,α,α-trifluoro-
2-Chloro-1-nitro-4-(trifluoromethyl)benzene
2-Chloro-4-(trifluoromethyl)-1-nitrobenzene

Work with 3-Chloro-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-Chloro-4-fluoro-5-nitrobenzotrifluoride101646-02-066 % similar 3-Fluoro-4-nitrobenzotrifluoride402-12-065 % similar 3-Amino-4-nitrobenzotrifluoride402-14-263 % similar 4-Amino-3-chloro-5-nitrobenzotrifluoride57729-79-063 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-762 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-261 % similar 2,4-Dichloro-5-nitrobenzotrifluoride400-70-461 % similar 2-Chloro-4-fluoro-1-nitrobenzene2106-50-559 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chloro-2-nitrobenzotrifluoride118-83-2 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-5 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 2-Chloro-5-(trifluoromethyl)nicotinic acid505084-59-3 2-Chloro-5-nitrobenzotrifluoride777-37-7

Elsewhere

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