3-Cyano-4-fluorobenzotrifluoride

C₈H₃F₄NCAS 4088-84-0189.11 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Nitrile

Properties

Molecular formula: C₈H₃F₄N
Molar mass: 189.11 g/mol
Exact mass: 189.0202 Da
logP: 2.72Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled16.7% of notifiers
H301 Toxic if swallowed16.7% of notifiers
H302 Harmful if swallowed75% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation91.7% of notifiers
H319 Causes serious eye irritation91.7% of notifiers
H331 Toxic if inhaled16.7% of notifiers
H332 Harmful if inhaled58.3% of notifiers
H335 May cause respiratory irritation75% of notifiers

Aggregated from 12 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

4088-84-0

SMILES

C1=CC(=C(C=C1C(F)(F)F)C#N)F

InChIKey

LCLVMSCLLULGRY-UHFFFAOYSA-N

InChI

InChI=1S/C8H3F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H

Weigh it out

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

Names and synonyms

1 names

2-Fluoro-5-(trifluoromethyl)benzonitrile

Work with 3-Cyano-4-fluorobenzotrifluoride

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

2,5-Bis(trifluoromethyl)benzonitrile51012-27-266 % similar 2-Bromo-5-(trifluoromethyl)benzonitrile1483-55-262 % similar 2-Chloro-5-(trifluoromethyl)benzonitrile328-87-062 % similar 2,4-Bis(trifluoromethyl)benzonitrile177952-38-461 % similar 2-Amino-4-(trifluoromethyl)benzonitrile1483-54-157 % similar 2-Chloro-4-(trifluoromethyl)benzonitrile1813-33-857 % similar 2-Bromo-4-(trifluoromethyl)benzonitrile35764-15-957 % similar 2-Methoxy-5-(trifluoromethyl)benzonitrile34636-92-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Fluoro-6-(trifluoromethyl)benzonitrile133116-83-3 2-Fluoro-4-(trifluoromethyl)benzonitrile146070-34-0 2-Fluoro-3-(trifluoromethyl)benzonitrile146070-35-1 3-Fluoro-5-(trifluoromethyl)benzonitrile149793-69-1 4,5,6,7-Tetrafluoroindole16264-67-8 4-Fluoro-2-trifluoromethylbenzonitrile194853-86-6 3-Fluoro-4-(trifluoromethyl)benzonitrile231953-38-1 5-Fluoro-2-(trifluoromethyl)benzonitrile240800-45-7

Elsewhere

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