4-(Trifluoromethyl)-3-pyridinecarbonitrile
Properties
- Molecular formula
- C7H3F3N2
- Molar mass
- 172.11 g/mol
- Exact mass
- 172.0248 Da
- Boiling point
- 70 °C
- logP
- 1.97Crippen estimate
- Polar surface area
- 36.7 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H315 Causes skin irritation33.3% of notifiers
- H319 Causes serious eye irritation33.3% of notifiers
- H332 Harmful if inhaled100% of notifiers
- H335 May cause respiratory irritation33.3% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
13600-43-6SMILES
N#Cc1cnccc1C(F)(F)FInChIKey
DHIRCRHQLUNYDS-UHFFFAOYSA-NInChI
InChI=1S/C7H3F3N2/c8-7(9,10)6-1-2-12-4-5(6)3-11/h1-2,4HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
5 names
- 3-Pyridinecarbonitrile, 4-(trifluoromethyl)-
- Nicotinonitrile, 4-(trifluoromethyl)-
- 3-Cyano-4-(trifluoromethyl)pyridine
- 4-(Trifluoromethyl)nicotinonitrile
- 4-(Trifluoromethyl)pyridine-3-carbonitrile
Work with 4-(Trifluoromethyl)-3-pyridinecarbonitrile
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-(Trifluoromethyl)benzonitrile447-60-958 % similar
3-Fluoro-4-(trifluoromethyl)pyridine113770-87-952 % similar
2,5-Bis(trifluoromethyl)benzonitrile51012-27-251 % similar
3-Fluoro-4-pyridinecarbonitrile113770-88-050 % similar
4-Bromo-3-pyridinecarbonitrile154237-70-450 % similar
3-Amino-4-(trifluoromethyl)pyridine175204-80-550 % similar
5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-750 % similar
4-Methyl-3-pyridinecarbonitrile5444-01-950 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.