(4-Hydroxy-3-methoxyphenyl)acetonitrile
Properties
- Molecular formula
- C9H9NO2
- Molar mass
- 163.18 g/mol
- Exact mass
- 163.0633 Da
- Melting point
- 56.5 °C
- Boiling point
- 138 °C
- logP
- 1.47Crippen estimate
- Polar surface area
- 53.3 Ų
- H-bond donors / acceptors
- 1 / 3
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H332 Harmful if inhaled100% of notifiers
- H335 May cause respiratory irritation100% of notifiers
Aggregated from 41 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
4468-59-1SMILES
COc1cc(CC#N)ccc1OInChIKey
SDVYWMWQCJEYTC-UHFFFAOYSA-NInChI
InChI=1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
7 names
- Benzeneacetonitrile, 4-hydroxy-3-methoxy-
- Acetonitrile, (4-hydroxy-3-methoxyphenyl)-
- 4-Hydroxy-3-methoxybenzeneacetonitrile
- Homovanillonitrile
- 2-Methoxy-4-(cyanomethyl)phenol
- 2-(4-Hydroxy-3-methoxyphenyl)acetonitrile
- 4-Hydroxy-3-methoxyphenylacetonitrile
Work with (4-Hydroxy-3-methoxyphenyl)acetonitrile
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-Dimethoxybenzeneacetonitrile93-17-471 % similar
4-Hydroxy-3,5-dimethoxybenzeneacetonitrile42973-55-764 % similar
4-Ethylguaiacol2785-89-961 % similar
Vanillyl alcohol498-00-061 % similar
Dihydroconiferyl alcohol2305-13-759 % similar
3-Fluoro-4-methoxyphenylacetonitrile404-90-059 % similar
3-Bromo-4-methoxyphenylacetonitrile772-59-859 % similar
3,4,5-Trimethoxyphenylacetonitrile13338-63-158 % 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