2,6-Dichloro-4-(trifluoromethyl)benzonitrile

C₈H₂Cl₂F₃NCAS 157021-61-9240.01 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₂Cl₂F₃N
Molar mass: 240.01 g/mol
Exact mass: 238.9516 Da
logP: 3.88Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H330 Fatal if inhaled50% of notifiers
H331 Toxic if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

157021-61-9

SMILES

C1=C(C=C(C(=C1Cl)C#N)Cl)C(F)(F)F

InChIKey

NCXSSFQXQAOREM-UHFFFAOYSA-N

InChI

InChI=1S/C8H2Cl2F3N/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-2H

Weigh it out

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

Work with 2,6-Dichloro-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-Chloro-4-(trifluoromethyl)benzonitrile1813-33-861 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-056 % similar 3,4,5-Trichlorobenzotrifluoride50594-82-655 % similar 2,4,6-Trichlorobenzonitrile6575-05-955 % similar 2,6-Dichlorobenzonitrile1194-65-654 % similar 3,5-Bis(trifluoromethyl)benzonitrile27126-93-853 % similar 3,5-Dichloro-4-fluorobenzotrifluoride77227-81-753 % similar 4-Bromo-3,5-dichlorobenzotrifluoride118754-53-352 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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