4-Methoxy-3-trifluoromethylbenzonitrile

C₉H₆F₃NOCAS 261951-87-5201.15 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₉H₆F₃NO
Molar mass: 201.15 g/mol
Exact mass: 201.0401 Da
logP: 2.59Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin83.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H335 May cause respiratory irritation33.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P403+P233, P405, P501

Identifiers

CAS number

261951-87-5

SMILES

COc1ccc(C#N)cc1C(F)(F)F

InChIKey

FLHQJZPLFRIGOT-UHFFFAOYSA-N

InChI

InChI=1S/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3

Weigh it out

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

Names and synonyms

2 names

Benzonitrile, 4-methoxy-3-(trifluoromethyl)-
4-Methoxy-3-(trifluoromethyl)benzonitrile

Work with 4-Methoxy-3-trifluoromethylbenzonitrile

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

3,4-Dimethoxybenzonitrile2024-83-164 % similar 4-Methyl-3-(trifluoromethyl)benzonitrile261952-06-159 % similar 2-Amino-5-cyanobenzotrifluoride327-74-259 % similar 3-Fluoro-4-methoxybenzonitrile331-62-459 % similar 4-Fluoro-3-(trifluoromethyl)benzonitrile67515-59-757 % similar 3-Chloro-4-methoxybenzonitrile102151-33-755 % similar 3-Bromo-4-methoxybenzonitrile117572-79-955 % similar 4-Hydroxy-3-(trifluoromethyl)benzonitrile124811-71-855 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-8 2-Triflnoromethoxybenzyl cyanide137218-25-8 6-Trifluoromethyloxindole1735-89-3 3-(Trifluoromethyl)phenoxyacetonitrile2145-31-5 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-5 4-(Trifluoromethoxy)phenylacetonitrile49561-96-8 7-Trifluoromethyloxindole56341-40-3 5-(Trifluoromethyl)oxindole71293-62-4

Elsewhere

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