2-Nitro-4-(trifluoromethyl)benzyl chloride

C₈H₅ClF₃NO₂CAS 225656-59-7239.58 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₈H₅ClF₃NO₂
Molar mass: 239.58 g/mol
Exact mass: 238.9961 Da
logP: 3.35Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed16.7% of notifiers
H312 Harmful in contact with skin16.7% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H332 Harmful if inhaled16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

225656-59-7

SMILES

C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CCl

InChIKey

JWFRBTUSUAFGOS-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClF3NO2/c9-4-5-1-2-6(8(10,11)12)3-7(5)13(14)15/h1-3H,4H2

Weigh it out

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

Work with 2-Nitro-4-(trifluoromethyl)benzyl chloride

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-Nitro-4-(trifluoromethyl)benzeneacetonitrile13544-06-465 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-563 % similar (2-Nitro-4-trifluorobenzyl)acetic acid1735-91-762 % similar 2,5-Bis(trifluoromethyl)nitrobenzene320-88-762 % similar 2,4-Dinitrobenzyl chloride610-57-162 % similar 4-Fluoro-3-nitrobenzotrifluoride367-86-260 % similar 4-Bromo-3-nitrobenzotrifluoride349-03-159 % similar 2-Nitro-4-(trifluoromethyl)aniline400-98-659 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate655235-65-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook