3-(Difluoromethoxy)phenylacetonitrile

C₉H₇F₂NOCAS 41429-18-9183.16 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

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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

41429-18-9

SMILES

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

InChIKey

LBUREXPMNBZKFH-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with 3-(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

(3-Methoxyphenyl)acetonitrile19924-43-764 % similar (3-Phenoxyphenyl)acetonitrile51632-29-261 % similar 3-(Difluoromethoxy)benzyl bromide72768-95-759 % similar 2-(3-(Trifluoromethoxy)phenyl)acetonitrile108307-56-859 % similar 3-(Phenylmethoxy)benzeneacetonitrile20967-96-858 % similar 3-Fluorobenzeneacetonitrile501-00-857 % similar 1,3-Benzenediacetonitrile626-22-256 % similar 3-Chlorobenzeneacetonitrile1529-41-549 % 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 2-(Difluoromethoxy)phenylacetonitrile41429-22-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook