3,6-Dihydroxy-1,2-benzenedicarbonitrile

C₈H₄N₂O₂CAS 4733-50-0160.13 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₄N₂O₂
Molar mass: 160.13 g/mol
Exact mass: 160.0273 Da
Melting point: 230 °C (decomposes)
logP: 0.84Crippen estimate
Polar surface area: 88.0 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation89.1% of notifiers

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4733-50-0

SMILES

N#Cc1c(O)ccc(O)c1C#N

InChIKey

MPAIWVOBMLSHQA-UHFFFAOYSA-N

InChI

InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H

Weigh it out

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

Names and synonyms

12 names

1,2-Benzenedicarbonitrile, 3,6-dihydroxy-
Phthalonitrile, 3,6-dihydroxy-
2,3-Dicyanohydroquinone
2,3-Dicyano-p-hydroquinone
2,3-Dicyanobenzene-1,4-diol
3,6-Dihydroxyphthalodinitrile
3,6-Dihydroxyphthalonitrile
2,3-Dicyanoquinol
2,3-Dicyano-1,4-dihydroxybenzene
NSC 43554
1,4-Dihydroxy-2,3-dicyanobenzene
2,6-Dihydroxyphthalonitrile

Work with 3,6-Dihydroxy-1,2-benzenedicarbonitrile

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-Chloro-6-hydroxybenzonitrile89999-90-658 % similar 2-Cyano-3-fluorophenol140675-43-056 % similar 3,4-Dihydroxybenzonitrile17345-61-852 % similar 2,3-Difluoro-4-hydroxybenzonitrile126162-38-752 % similar 2-Hydroxybenzonitrile611-20-150 % similar 2,6-Dihydroxy-3-nitrobenzonitrile233585-04-148 % similar 9,10-Dicyanoanthracene1217-45-445 % similar 5-Chloro-2-hydroxybenzonitrile13589-72-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

p-Phenylene diisocyanate104-49-4 1,3-Diisocyanatobenzene123-61-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook