2,5-Difluoro-4-methylbenzonitrile

C₈H₅F₂NCAS 1003708-66-4153.13 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

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

1003708-66-4

SMILES

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

InChIKey

JPNDTPNCYOHHFX-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 2,5-Difluoro-4-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

2,4,5-Trifluorobenzonitrile98349-22-565 % similar 4-Amino-2,5-difluorobenzonitrile112279-61-555 % similar 4-Chloro-2,5-difluorobenzonitrile135748-35-555 % similar 4-Fluoro-3-methylbenzonitrile185147-08-453 % similar 2-Fluoro-4-iodobenzonitrile137553-42-548 % similar 4-Fluoro-2-methylbenzonitrile147754-12-948 % similar 2-Fluoro-5-iodobenzonitrile351003-36-648 % similar 4,5-Difluoro-2-methoxybenzonitrile425702-28-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,5-Difluorophenylacetonitrile122376-76-5 2,3-Difluorobenzeneacetonitrile145689-34-5 5,6-Difluoro-1H-indole169674-01-5 4,5-Difluoro-1H-indole247564-63-2 2,6-Difluorobenzeneacetonitrile654-01-3 2,4-Difluorophenylacetonitrile656-35-9 3,4-Difluorobenzeneacetonitrile658-99-1 2,5-Difluorobenzeneacetonitrile69584-87-8

Elsewhere

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