2,3,6-Trifluorobenzonitrile

C₇H₂F₃NCAS 136514-17-5157.10 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₇H₂F₃N
Molar mass: 157.10 g/mol
Exact mass: 157.0139 Da
logP: 1.98Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H227 Combustible liquid14.3% of notifiers
H301 Toxic if swallowed14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H311 Toxic in contact with skin14.3% of notifiers
H312 Harmful in contact with skin85.7% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H331 Toxic if inhaled14.3% of notifiers
H332 Harmful if inhaled85.7% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

136514-17-5

SMILES

C1=CC(=C(C(=C1F)C#N)F)F

InChIKey

YWTXHALVWAISPR-UHFFFAOYSA-N

InChI

InChI=1S/C7H2F3N/c8-5-1-2-6(9)7(10)4(5)3-11/h1-2H

Weigh it out

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

Work with 2,3,6-Trifluorobenzonitrile

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chloro-2,6-difluorobenzonitrile86225-73-268 % similar 2,3,5,6-Tetrafluorobenzonitrile5216-17-167 % similar 2,3-Difluoro-6-(trifluoromethyl)benzonitrile186517-05-563 % similar 2,4-Difluoro-3-cyanophenylboronic acid871940-31-761 % similar 2,6-Difluorobenzonitrile1897-52-560 % similar 2,6-Difluoro-3-nitrobenzonitrile143879-77-056 % similar Tetrafluoroterephthalonitrile1835-49-052 % similar 2,4,6-Trifluorobenzene-1,3,5-tricarbonitrile3638-97-952 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3,4,5-Trifluorobenzonitrile134227-45-5 2,3,4-Trifluorobenzonitrile143879-80-5 2,3,5-Trifluorobenzonitrile241154-09-6 2,4,6-Trifluorobenzonitrile96606-37-0 2,4,5-Trifluorobenzonitrile98349-22-5

Elsewhere

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