1-Nitro-3,5-bis(trifluoromethyl)benzene

C₈H₃F₆NO₂CAS 328-75-6259.11 g/mol

Open in Covalent MOL file

Alkyl halide Nitro

Properties

Molecular formula: C₈H₃F₆NO₂
Molar mass: 259.11 g/mol
Exact mass: 259.0068 Da
Boiling point: 71–72 °C
logP: 3.63Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation95.1% of notifiers

Aggregated from 41 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

328-75-6

SMILES

O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1

InChIKey

GMUWJDVVXLBMEZ-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H

Weigh it out

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

Names and synonyms

6 names

Benzene, 1-nitro-3,5-bis(trifluoromethyl)-
m-Xylene, α,α,α,α′,α′,α′-hexafluoro-5-nitro-
3,5-Bis(trifluoromethyl)nitrobenzene
3,5-Di(trifluoromethyl)nitrobenzene
1,3-Bis(trifluoromethyl)-5-nitrobenzene
Alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-5-nitroxylene

Work with 1-Nitro-3,5-bis(trifluoromethyl)benzene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene401-99-092 % similar 3-Hydroxy-5-nitrobenzotrifluoride349-57-574 % similar 3-Chloro-5-nitrobenzotrifluoride401-93-474 % similar 3-Nitro-5-(trifluoromethyl)aniline401-94-574 % similar 3-Bromo-5-nitrobenzotrifluoride630125-49-474 % similar 5-Nitrobenzotrifluoride98-46-468 % similar 3-Methoxy-5-nitrobenzotrifluoride328-79-068 % similar 3-Nitro-5-(trifluoromethyl)benzoic acid328-80-366 % similar

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

Same formula

2,5-Bis(trifluoromethyl)nitrobenzene320-88-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook