3,4-Diethoxybenzeneacetonitrile

C₁₂H₁₅NO₂CAS 27472-21-5205.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₅NO₂
Molar mass: 205.26 g/mol
Exact mass: 205.1103 Da
Melting point: 37 °C
Boiling point: 175–180 °C
logP: 2.55Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 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

27472-21-5

SMILES

CCOc1ccc(CC#N)cc1OCC

InChIKey

OBDKFHFLERWBBI-UHFFFAOYSA-N

InChI

InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3

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Names and synonyms

6 names

Benzeneacetonitrile, 3,4-diethoxy-
Acetonitrile, (3,4-diethoxyphenyl)-
3,4-Diethoxyphenylacetonitrile
3,4-Diethoxybenzyl cyanide
2-(3,4-Diethoxyphenyl)acetonitrile
(3,4-Diethoxyphenyl)acetonitrile

Work with 3,4-Diethoxybenzeneacetonitrile

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-(Methylenedioxy)phenylacetonitrile4439-02-572 % similar 2-(4-Ethoxyphenyl)acetonitrile6775-77-562 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-460 % similar 4-Benzyloxy-3-methoxyphenylacetonitrile1700-29-456 % similar 3,4-Diethoxybenzeneethanamine61381-04-254 % similar 1,2-Diethoxybenzene2050-46-653 % similar 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile68119-31-351 % similar 3-Fluoro-4-methoxyphenylacetonitrile404-90-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Phenyl-isobutyloylacetamide124401-38-3 Methyl 4-pyrrolidin-1-ylbenzoate129414-26-2 Methyl 1-benzylazetidine-2-carboxylate18085-37-5 4-Piperidin-1-yl-benzoic acid22090-24-0 N-Benzyl-L-proline31795-93-4 4-Phenyl-4-piperidinecarboxylic acid3627-45-0 4-Morpholinoacetophenone39910-98-0 N-Benzyl-3-pyrrolidinecarboxylic acid5731-18-0

Elsewhere

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