Pentafluoromethylbenzene
Properties
- Molecular formula
- C7H3F5
- Molar mass
- 182.09 g/mol
- Exact mass
- 182.0155 Da
- Melting point
- −29.8 °C
- Boiling point
- 117.5 °C
- logP
- 2.69Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 0
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed88.9% of notifiers
- H312 Harmful in contact with skin88.9% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled88.9% 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
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
771-56-2SMILES
Cc1c(F)c(F)c(F)c(F)c1FInChIKey
SXPRVMIZFRCAGC-UHFFFAOYSA-NInChI
InChI=1S/C7H3F5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
8 names
- 2,3,4,5,6-Pentafluorotoluene
- Benzene, 1,2,3,4,5-pentafluoro-6-methyl-
- Toluene, 2,3,4,5,6-pentafluoro-
- Benzene, pentafluoromethyl-
- 1,2,3,4,5-Pentafluoro-6-methylbenzene
- Methylpentafluorobenzene
- NSC 88285
- Pentafluoro(methyl)benzene
Work with Pentafluoromethylbenzene
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
2,3,5,6-Tetrafluoro-P-xylene703-87-792 % similar
4,4'-Dimethyloctafluorobiphenyl26475-18-373 % similar
1,2,4,5-Tetrafluoro-3-methylbenzene5230-78-453 % similar
4-Methyl-2,3,5,6-tetrafluorobenzyl alcohol79538-03-752 % similar
1-Bromomethyl-4-methyl-2,3,5,6-tetrafluorobenzene92814-00-152 % similar
Hexafluorobenzene392-56-350 % similar
2,3,5,6-Tetrafluoro-4-methylbenzoic acid652-32-446 % similar
Octafluoronaphthalene313-72-440 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds