Methoxyphenyl(trifluoromethyl)acetonitrile

C₁₀H₈F₃NOCAS 80866-87-1215.18 g/mol

Open in Covalent MOL file

Alkyl halide Ether Nitrile

Properties

Molecular formula: C₁₀H₈F₃NO
Molar mass: 215.18 g/mol
Exact mass: 215.0558 Da
logP: 2.61Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed95.7% of notifiers
H311 Toxic in contact with skin10.6% of notifiers
H312 Harmful in contact with skin87.2% of notifiers
H315 Causes skin irritation12.8% of notifiers
H319 Causes serious eye irritation12.8% of notifiers
H332 Harmful if inhaled95.7% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

80866-87-1

SMILES

COC(C#N)(c1ccccc1)C(F)(F)F

InChIKey

UBOJBAYKXZRZHI-UHFFFAOYSA-N

InChI

InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3

Weigh it out

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

Names and synonyms

3 names

α-Methoxy-α-(trifluoromethyl)benzeneacetonitrile
Benzeneacetonitrile, α-methoxy-α-(trifluoromethyl)-
3,3,3-Trifluoro-2-methoxy-2-phenylpropanenitrile

Work with Methoxyphenyl(trifluoromethyl)acetonitrile

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

1,1′-(Dimethoxymethylene)bis[benzene]2235-01-047 % similar Trimethyl orthobenzoate707-07-345 % similar (S)-Methoxy(trifluoromethyl)phenylacetic acid17257-71-545 % similar (R)-Alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid20445-31-245 % similar Mosher's acid81655-41-645 % similar (S)-(+)-Alpha-methoxy-alpha-trifluoromethylphenylacetyl chloride20445-33-444 % similar (+/-)-1-Methoxy-1-(trifluoromethyl)phenylacetyl chloride64312-89-644 % similar α-Methyl-α-phenylbenzeneacetonitrile5558-67-842 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook