chempirical

3,5-Bis(trifluoromethyl)phenol

C8H4F6OCAS 349-58-6230.11 g/mol

Open in Covalent MOL file
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Alkyl halidePhenol

Properties

Molecular formula
C8H4F6O
Molar mass
230.11 g/mol
Exact mass
230.0166 Da
Melting point
20.4–21.3 °C
Boiling point
97.2 °C (at 50 Torr)
logP
3.43Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 48 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
349-58-6
SMILES
Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
ODSXJQYJADZFJX-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H

Weigh it out

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

Names and synonyms

3 names
  • Phenol, 3,5-bis(trifluoromethyl)-
  • 3,5-Xylenol, α,α,α,α′,α′,α′-hexafluoro-
  • NSC 88299

Work with 3,5-Bis(trifluoromethyl)phenol

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-Fluoro-5-(trifluoromethyl)phenol172333-87-871 % similar 3-Chloro-5-hydroxybenzotrifluoride570391-18-368 % similar 1,3,5-Tris(trifluoromethyl)benzene729-81-767 % similar 3-(Trifluoromethyl)phenol98-17-960 % similar 3-Hydroxy-5-(trifluoromethyl)benzoic acid328-69-857 % similar 4-(Trifluoromethyl)phenol402-45-957 % similar 3-Hydroxy-5-nitrobenzotrifluoride349-57-555 % similar 3,5-Di-tert-butylphenol1138-52-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-(Trifluoromethoxy)-4-(trifluoromethyl)benzene80258-33-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook