2,5-Dimethoxybenzonitrile

C₉H₉NO₂CAS 5312-97-0163.18 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: 64–65 °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 swallowed11.1% of notifiers
H312 Harmful in contact with skin11.1% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled11.1% of notifiers
H335 May cause respiratory irritation97.8% 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

5312-97-0

SMILES

COc1ccc(OC)c(C#N)c1

InChIKey

HWAMEJIMXIXLIH-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzonitrile, 2,5-dimethoxy-
2-Cyano-4-methoxyanisole
NSC 27019
2,5-Dimethoxyphenyl cyanide

Work with 2,5-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

2,4-Dimethoxybenzonitrile4107-65-773 % similar 2-Amino-5-methoxybenzonitrile23842-82-266 % similar 2-Fluoro-5-methoxybenzonitrile127667-01-064 % similar 2-Bromo-5-methoxybenzonitrile138642-47-464 % similar 5-Bromo-2-methoxybenzonitrile144649-99-064 % similar 5-Fluoro-2-methoxybenzonitrile189628-38-464 % similar 5-Chloro-2-methoxybenzonitrile55877-79-764 % similar 2-Methoxybenzonitrile6609-56-960 % 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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