4-Nitrobenzotrifluoride
Properties
- Molecular formula
- C7H4F3NO2
- Molar mass
- 191.11 g/mol
- Exact mass
- 191.0194 Da
- Melting point
- 39 °C
- Boiling point
- 82 °C
- logP
- 2.61Crippen estimate
- Polar surface area
- 43.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Danger
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin11.1% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H330 Fatal if inhaled97.8% of notifiers
- H335 May cause respiratory irritation97.8% of notifiers
Aggregated from 45 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, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
402-54-0SMILES
O=[N+]([O-])c1ccc(C(F)(F)F)cc1InChIKey
XKYLCLMYQDFGKO-UHFFFAOYSA-NInChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
12 names
- Benzene, 1-nitro-4-(trifluoromethyl)-
- Toluene, α,α,α-trifluoro-p-nitro-
- 1-Nitro-4-(trifluoromethyl)benzene
- p-Nitrobenzotrifluoride
- α,α,α-Trifluoro-p-nitrotoluene
- 4-(Trifluoromethyl)nitrobenzene
- p-Nitro(trifluoromethyl)benzene
- p-(Trifluoromethyl)nitrobenzene
- 4-(Trifluoromethyl)-1-nitrobenzene
- 4-Nitro-1-(trifluoromethyl)benzene
- NSC 159121
- 4-Nitro(trifluoromethyl)benzene
Work with 4-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)benzene328-75-666 % similar
Alpha,alpha,alpha-Trifluoro-3,5-dinitrotoluene401-99-066 % similar
1,4-Dinitrobenzene100-25-463 % similar
5-Nitrobenzotrifluoride98-46-463 % similar
2,5-Bis(trifluoromethyl)nitrobenzene320-88-756 % similar
4,4'-Dinitro-1,1'-biphenyl1528-74-156 % similar
4-Fluoronitrobenzene350-46-955 % similar
4-(Trifluoromethylthio)nitrobenzene403-66-755 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
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