3,4,5-Trimethoxyphenylacetonitrile

C₁₁H₁₃NO₃CAS 13338-63-1207.23 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₁₁H₁₃NO₃
Molar mass: 207.23 g/mol
Exact mass: 207.0895 Da
Melting point: 77 °C
logP: 1.78Crippen estimate
Polar surface area: 51.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed97.8% of notifiers
H312 Harmful in contact with skin97.8% of notifiers
H315 Causes skin irritation11.1% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H332 Harmful if inhaled95.6% of notifiers
H335 May cause respiratory irritation11.1% of notifiers

Aggregated from 45 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

13338-63-1

SMILES

COc1cc(CC#N)cc(OC)c1OC

InChIKey

ACFJNTXCEQCDBX-UHFFFAOYSA-N

InChI

InChI=1S/C11H13NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4H2,1-3H3

Weigh it out

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

Names and synonyms

8 names

(3,4,5-Trimethoxyphenyl)acetonitrile
Benzeneacetonitrile, 3,4,5-trimethoxy-
Acetonitrile, (3,4,5-trimethoxyphenyl)-
3,4,5-Trimethoxybenzeneacetonitrile
3,4,5-Trimethoxybenzylnitrile
3,4,5-Trimethoxybenzyl cyanide
2-(3,4,5-Trimethoxyphenyl)acetonitrile
NSC 97556

Work with 3,4,5-Trimethoxyphenylacetonitrile

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

4-Hydroxy-3,5-dimethoxybenzeneacetonitrile42973-55-769 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-466 % similar 3,5-Dimethoxyphenylacetonitrile13388-75-561 % similar (4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-158 % similar 3,4,5-Trimethoxybenzyl chloride3840-30-058 % similar 3-Bromo-4-hydroxy-5-methoxyphenylacetonitrile81038-44-058 % similar 3-Fluoro-4-methoxyphenylacetonitrile404-90-054 % similar 3-Bromo-4-methoxyphenylacetonitrile772-59-854 % similar

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

Same formula

(-)-N-Acetylphenylalanine10172-89-1 Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate120974-97-2 Benzyl 3-hydroxyazetidine-1-carboxylate128117-22-6 Methylone186028-79-5 N-Acetyl-L-phenylalanine2018-61-3 4-Benzyl-2-hydroxy-morpholin-3-one287930-73-8 N-Acetyl-DL-phenylalanine2901-75-9 2-Morpholinobenzoic acid42106-48-9

Elsewhere

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