3,4,5-Trifluorobenzotrifluoride

C7H2F6CAS 80172-04-9200.08 g/mol

Open in Covalent MOL file
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Alkyl halideAryl halide

Properties

Molecular formula
C7H2F6
Molar mass
200.08 g/mol
Exact mass
200.0061 Da
logP
3.12Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
80172-04-9
SMILES
C1=C(C=C(C(=C1F)F)F)C(F)(F)F
InChIKey
WIMUDCCCIFLMQO-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F6/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H

Weigh it out

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

Work with 3,4,5-Trifluorobenzotrifluoride

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-4,5-difluorobenzotrifluoride77227-99-769 % similar 2,3,5,6-Tetrafluorobenzotrifluoride651-80-958 % similar 3,4-Difluoro-5-nitrobenzotrifluoride101646-01-956 % similar 1,2-Difluoro-4-(trifluoromethyl)benzene32137-19-256 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-755 % similar 1,2,3,4-Tetrafluoro-5-(trifluoromethyl)benzene654-53-554 % similar 3,5-Dichloro-4-fluorobenzotrifluoride77227-81-754 % similar 4-Bromo-3-fluorobenzotrifluoride40161-54-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3,5-Trifluoro-2-(trifluoromethyl)benzene122030-04-0

Elsewhere

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