CAS 40953-34-2 1H-Imidazole-4,5-dicarbonitrile, 2-amino- (HCID 170446)

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Basic information

CAS: 40953-34-2
Standard SMILES: N#Cc1nc(N)[nH]c1C#N
InChIKey: MLOXIXGLIZLPDP-UHFFFAOYSA-N
Molecular formula: C5H3N5
Average molar mass: 133.11 g/mol
Monoisotopic mass: 133.0388451

Names & identifiers

Preferred name: 1H-Imidazole-4,5-dicarbonitrile, 2-amino-
IUPAC: 2-amino-1H-imidazole-4,5-dicarbonitrile
English name: 4,5-Dicyano-2-aminoimidazole
Molecular formula: C5H3N5
Molecular weight: 133.11

Names & synonyms

2-Amino-1H-imidazole-4,5-dicarbonitrile2-Amino-4,5-dicyanoimidazole1H-Imidazole-4,5-dicarbonitrile, 2-amino-EINECS 255-163-2DTXSID2068268RefChem:79792DTXCID2039837255-163-2MLOXIXGLIZLPDP-UHFFFAOYSA-N40953-34-22-Amino-4,5-imidazoledicarbonitrile4,5-dicyano-2-aminoimidazole

Show more names

AKOS BBS-00006362AminodicyanoimidazoleLABOTEST-BB LT000807642-imidazole-4,5-dicarbonitrile

2-Amino-4,5-dicyano-1H-imidazoleMFCD001299822-aminoimidazole-4,5-dicarbonitrileSCHEMBL404890SBB042429AKOS000120234CS-W011083SB66340

Database identifiers

CAS: 40953-34-2
PubChem CID: 170446
DTXSID: DTXSID2068268
EC Number: 255-163-2
Nikkaji: J39.217K

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 102 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 217

Physicochemical properties

Melting point: 270 °C · 270 °C (dec.) (lit.)
Boiling point: 587.3 · 587.3±60.0 °C(Predicted)
Density: 1.54 · 1.54±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Water Solubility: Practically insoluble in water
form: powder to crystalline
pka: 6.19 · 6.19±0.10(Predicted)
color: White to Light red to Green
InChI: 1S/C5H3N5/c6-1-3-4(2-7)10-5(8)9-3/h(H3,8,9,10)
InChIKey: MLOXIXGLIZLPDP-UHFFFAOYSA-N
SMILES: Nc1nc(C#N)c([nH]1)C#N
CAS DataBase Reference: 40953 · 40953-34-2(CAS DataBase Reference)
EPA Substance Registry System: 1 H-Imidazole-4,5-dicarbonitrile, · 1H-Imidazole-4,5-dicarbonitrile, 2-amino- (40953-34-2)
UNSPSC Code: 12352005 · 12352005

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 2933.29.9000
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1H-Imidazole-4,5-dicarbonitrile, 2-amino-: INACTIVE

Applications · 2 items

Uses2-Amino-4,5-imidazoledicarbonitrile may be used in the fabrication of an organic electrical bistable device comprising of a thin metal layer embedded within the organic material. It may be used to fabricate the devices with the nominal layer structure of organic/metal-nanocluster/organic interposed between two electrodes by a vacuum evaporation method.

General Description2-Amino-4,5-imidazoledicarbonitrile (AIDCN) is an organic compound having low conductivity, good film formability and stability. It is reported to form a unprecedented 3-D metal-organic framework (MOF) of silver(I). The junction characteristics of the AIDCN on p-type silicon substrate has been studied.