2-(Difluoromethoxy)phenylacetonitrile

C₉H₇F₂NOCAS 41429-22-5183.16 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₉H₇F₂NO
Molar mass: 183.16 g/mol
Exact mass: 183.0496 Da
logP: 2.35Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H311 Toxic in contact with skin16.7% of notifiers
H312 Harmful in contact with skin83.3% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H332 Harmful if inhaled83.3% of notifiers
H335 May cause respiratory irritation83.3% 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

41429-22-5

SMILES

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

InChIKey

KAVMQGLPFAEOLH-UHFFFAOYSA-N

InChI

InChI=1S/C9H7F2NO/c10-9(11)13-8-4-2-1-3-7(8)5-6-12/h1-4,9H,5H2

Weigh it out

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

Work with 2-(Difluoromethoxy)phenylacetonitrile

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-(Difluoromethoxy)benzylamine243863-36-759 % similar (2-(Difluoromethoxy)phenyl)methanol72768-94-659 % similar 2-(Difluoromethoxy)benzyl bromide85684-64-659 % similar 2-Methoxybenzeneacetonitrile7035-03-256 % similar 2-Triflnoromethoxybenzyl cyanide137218-25-856 % similar 2-Phenoxyphenylacetonitrile25562-98-554 % similar o-Phenylenediacetonitrile613-23-052 % similar 1,2-Benzenediacetonitrile613-73-052 % similar

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

Same formula

4-Ethoxy-2,3-difluorobenzonitrile126162-96-7 4-(Difluoromethoxy)phenylacetonitrile41429-16-7 3-(Difluoromethoxy)phenylacetonitrile41429-18-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook