2,3-Dicyanohydroquinone (HCID 78467)

Names & identifiers

Preferred name: 2,3-Dicyanohydroquinone
IUPAC: 3,6-dihydroxybenzene-1,2-dicarbonitrile
English name: 3,6-Dihydroxyphthalonitrile
Molecular formula: C8H4N2O2
Molecular weight: 160.13

Names & synonyms

2,3-Dicyanohydroquinone3,6-Dihydroxyphthalonitrile4733-50-01,2-Benzenedicarbonitrile, 3,6-dihydroxy-Phthalonitrile, 3,6-dihydroxy-TTR9Y6YSS82,3-dicyano-hydroquinoneNSC-435541,4-dihydroxyphthalonitrile3,6-Dihydroxy-1,2-benzenedicarbonitrileDTXSID80197109RefChem:442078

Show more names

DCHDCHQRARECHEM AQ BD 00153,6-DihydroxyphthaloN#Cc1c(O)ccc(O)c1C#N2,3-dicyanohydroquinme2,3-Dicynohydroquinone3,6-DIHYDROXYPHTHONITRILE2,3-Dicyanohydroquinone>

1,4-DHPN2,3-DCHQDTXCID40119600225-241-03,6-dihydroxybenzene-1,2-dicarbonitrile2,3-Dicyano-p-hydroquinone3,6-Dihydroxyphthalodinitrile2,3-Dicyanobenzene-1,4-diol

Database identifiers

CAS: 4733-50-0
PubChem CID: 78467
DTXSID: DTXSID80197109
UNII: TTR9Y6YSS8
EC Number: 225-241-0
Nikkaji: J30.864A

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 88 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 230 °C · >230 °C (dec.) (lit.)
Boiling point: 286.01 °C · 286.01°C (rough estimate)
Density: 1.3848 · 1.3848 (rough estimate)
refractive index: 1.49 · 1.4900 (estimate)
storage temp.: 30 °C · Store below +30°C.
pka: 6.21 · 6.21±0.23(Predicted)
form: Crystalline Powder or Needles
color: Khaki to brown
Water Solubility: Soluble in hot water
BRN: 2101249 · 2101249
InChI: InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
InChIKey: MPAIWVOBMLSHQA-UHFFFAOYSA-N
SMILES: C1(C#N)=C(O)C=CC(O)=C1C#N
CAS DataBase Reference: 4733 · 4733-50-0(CAS DataBase Reference)
FDA UNII: 9 Y6YSS8 · TTR9Y6YSS8
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H335
Precautionary statements: 501 · P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-37/39-36/37/39
RIDADR: 2811 · UN 2811 6.1/PG III
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information2,3-Dicyanohydroquinone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (89.1%)

Regulatory information

Regulatory Information2,3-Dicyanohydroquinone: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: UN 2811 6.1/PG III
hs_code: 29269090
risk_code: 36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H301+H311+H331-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
Precautionary statements: P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405

Chemistry & industry

Applications

Uses2,3-Dicyanohydroquinone was used in the synthesis of phthalonitrile-3,6-ditriflate. It is a fluorescent dye and was used in determination of intracellular pH and calcium in avian neural crest cells.