3,4,5-Trichlorobenzotrifluoride

C₇H₂Cl₃F₃CAS 50594-82-6249.44 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide

Properties

Molecular formula: C₇H₂Cl₃F₃
Molar mass: 249.44 g/mol
Exact mass: 247.9174 Da
Boiling point: 82–86 °C (at 10 Torr)
logP: 4.67Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation85.7% of notifiers
H317 May cause an allergic skin reaction14.3% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H411 Toxic to aquatic life with long lasting effects14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

50594-82-6

SMILES

FC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1

InChIKey

FBKFIAIRSQOXJR-UHFFFAOYSA-N

InChI

InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H

Weigh it out

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Names and synonyms

3 names

Benzene, 1,2,3-trichloro-5-(trifluoromethyl)-
1,2,3-Trichloro-5-(trifluoromethyl)benzene
3,4,5-Trichloro-α,α,α-trifluorotoluene

Work with 3,4,5-Trichlorobenzotrifluoride

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

3,5-Dichloro-4-fluorobenzotrifluoride77227-81-764 % similar 4-Bromo-3,5-dichlorobenzotrifluoride118754-53-362 % similar 1,3-Dichloro-2-iodo-5-(trifluoromethyl)benzene175205-56-862 % similar 2,6-Dichloro-4-trifluoromethylaniline24279-39-862 % similar [2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazine86398-94-959 % similar 3,4-Dichlorobenzotrifluoride328-84-758 % similar 2-Chloro-5-(trifluoromethyl)benzene-1,3-diamine34207-44-856 % similar 2,6-Dichloro-4-(trifluoromethyl)benzonitrile157021-61-955 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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