3,5-Dimethoxybenzonitrile

C₉H₉NO₂CAS 19179-31-8163.18 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₉H₉NO₂
Molar mass: 163.18 g/mol
Exact mass: 163.0633 Da
Melting point: 87–88 °C
logP: 1.58Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed97.7% of notifiers
H312 Harmful in contact with skin97.7% of notifiers
H315 Causes skin irritation88.6% of notifiers
H319 Causes serious eye irritation88.6% of notifiers
H332 Harmful if inhaled97.7% of notifiers
H335 May cause respiratory irritation88.6% of notifiers

Aggregated from 44 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

19179-31-8

SMILES

COc1cc(C#N)cc(OC)c1

InChIKey

NVTHWSJNXVDIKR-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

3 names

Benzonitrile, 3,5-dimethoxy-
NSC 73710
1-(Cyanomethyl)-3,5-dimethoxybenzene

Work with 3,5-Dimethoxybenzonitrile

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-Methoxybenzonitrile1527-89-564 % similar 4-Methoxybenzonitrile874-90-862 % similar 3,4,5-Trimethoxybenzonitrile1885-35-457 % similar 2,4,6-Trimethoxybenzonitrile2571-54-257 % similar 1,3,5-Trimethoxybenzene621-23-857 % similar 1-Ethynyl-3 5-dimethoxybenzene 98171290-52-156 % similar 6-Methoxynaphthalene-2-carbonitrile67886-70-855 % similar 2,6-Difluoro-4-methoxybenzonitrile123843-66-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,6-Diacetylpyridine1129-30-2 1-Phenyl-1,2-propanedione 2-oxime119-51-7 4-Acetamidobenzaldehyde122-85-0 (3R,4S)-3-Hydroxy-4-phenyl-2-azetidinone132127-34-5 2-Hydroxy-7,8-dihydro-5(6H)-quinolinone15450-69-8 (±)-Indoline-2-carboxylic acid16851-56-2 2,6-Dimethoxybenzonitrile16932-49-3 2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7

Elsewhere

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