5-Nitrobenzotrifluoride

C7H4F3NO2CAS 98-46-4191.11 g/mol

Open in Covalent MOL file
ON+O−FFF
Alkyl halideNitro

Properties

Molecular formula
C7H4F3NO2
Molar mass
191.11 g/mol
Exact mass
191.0194 Da
Density
1.437 g/mL (at 15.5 °C)
Melting point
−2.4 °C
Boiling point
203 °C
Flash point
101.1 °C
Water solubility
insoluble
logP
2.61Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 86 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
98-46-4
SMILES
O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChIKey
WHNAMGUAXHGCHH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H

Weigh it out

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

Names and synonyms

13 names · show all
  • Benzene, 1-nitro-3-(trifluoromethyl)-
  • Toluene, α,α,α-trifluoro-m-nitro-
  • 1-Nitro-3-(trifluoromethyl)benzene
  • m-(Trifluoromethyl)nitrobenzene
  • α,α,α-Trifluoro-m-nitrotoluene
  • m-Nitrobenzotrifluoride
  • 3-(Trifluoromethyl)nitrobenzene
  • 3-Nitrobenzotrifluoride
  • m-Nitro-α,α,α-trifluorotoluene
  • 3-(Trifluoromethyl)-1-nitrobenzene
  • 3-Nitro-1-(trifluoromethyl)benzene
  • α,α,α-Trifluoro-3-nitrotoluene
  • NSC 10313

Work with 5-Nitrobenzotrifluoride

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

1-Nitro-3,5-bis(trifluoromethyl)benzene328-75-668 % similar Alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene401-99-068 % similar 4-Nitrobenzotrifluoride402-54-063 % similar 1,3-Dinitrobenzene99-65-062 % similar 3-Chloro-5-nitrobenzotrifluoride401-93-461 % similar 1-Fluoro-3-nitrobenzene402-67-558 % similar 3-Hydroxy-5-nitrobenzotrifluoride349-57-557 % similar 3-Nitro-5-(trifluoromethyl)aniline401-94-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-2,4,5-trifluorobenzoic acid119385-80-7 5-(Trifluoromethyl)nicotinic acid131747-40-5 2-(Trifluoromethyl)isonicotinic acid131747-41-6 6-Trifluoromethyl-2-pyridinecarboxylic acid131747-42-7 2-(Trifluoromethyl)nicotinic acid131747-43-8 3-Amino-2,5,6-trifluorobenzoic acid133622-65-8 4-(Trifluoromethyl)nicotinic acid158063-66-2 6-Trifluoromethylnicotinic acid231291-22-8

Elsewhere

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