2,4-Difluoro-3-methylbenzonitrile

C₈H₅F₂NCAS 847502-87-8153.13 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₈H₅F₂N
Molar mass: 153.13 g/mol
Exact mass: 153.0390 Da
logP: 2.14Crippen estimate
Polar surface area: 23.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed20% of notifiers
H302 Harmful if swallowed80% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled20% of notifiers
H332 Harmful if inhaled80% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 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

847502-87-8

SMILES

CC1=C(C=CC(=C1F)C#N)F

InChIKey

GNNHZCHETSTMOG-UHFFFAOYSA-N

InChI

InChI=1S/C8H5F2N/c1-5-7(9)3-2-6(4-11)8(5)10/h2-3H,1H3

Weigh it out

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

Work with 2,4-Difluoro-3-methylbenzonitrile

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

2,3,4-Trifluorobenzonitrile143879-80-571 % similar 2-Chloro-4-fluoro-3-methylbenzonitrile796600-15-264 % similar 3-Fluoro-2-methylbenzonitrile185147-06-259 % similar 2,3-Difluorobenzonitrile21524-39-058 % similar 3-Chloro-2,4-difluorobenzonitrile887267-38-158 % similar 2,4-Difluoro-3-methoxybenzonitrile220353-20-857 % similar 2,3,6-Trifluorobenzonitrile136514-17-552 % similar 2-Fluoro-5-methylbenzonitrile64113-84-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,5-Difluoro-4-methylbenzonitrile1003708-66-4 3,5-Difluorophenylacetonitrile122376-76-5 2,3-Difluorophenylacetonitrile145689-34-5 5,6-Difluoro-1H-indole169674-01-5 4,6-Difluoroindole199526-97-1 4,5-Difluoro-1H-indole247564-63-2 5,7-Difluoro-1H-indole301856-25-7 2,6-Difluorobenzeneacetonitrile654-01-3

Elsewhere

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