2,6-Dimethoxybenzonitrile
Properties
- Molecular formula
- C9H9NO2
- Molar mass
- 163.18 g/mol
- Exact mass
- 163.0633 Da
- Melting point
- 119 °C
- Boiling point
- 310 °C
- logP
- 1.58Crippen estimate
- Polar surface area
- 42.3 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H332 Harmful if inhaled100% of notifiers
Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501
Identifiers
CAS number
16932-49-3SMILES
COc1cccc(OC)c1C#NInChIKey
XHAHKSSLDJIEDH-UHFFFAOYSA-NInChI
InChI=1S/C9H9NO2/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
3 names
- Benzonitrile, 2,6-dimethoxy-
- 2-Cyano-3-methoxyanisole
- NSC 27017
Reactions
Work with 2,6-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
2-Fluoro-6-methoxybenzonitrile94088-46-772 % similar
2-Methoxybenzonitrile6609-56-963 % similar
2,4,6-Trimethoxybenzonitrile2571-54-261 % similar
2,3-Dimethoxybenzonitrile5653-62-360 % similar
2-Chloro-4-methoxy-3-pyridinecarbonitrile98645-43-358 % similar
1,2-Dimethoxybenzene91-16-757 % similar
4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile21642-98-853 % similar
3,4-Dimethoxybenzonitrile2024-83-150 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
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
2,5-Dimethyl-β-oxo-3-furanpropanenitrile175276-62-7
3,5-Dimethoxybenzonitrile19179-31-8