1,1'-Carbonyldiimidazole

C₇H₆N₄OCAS 530-62-1162.15 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₇H₆N₄O
Molar mass: 162.15 g/mol
Exact mass: 162.0542 Da
Melting point: 119 °C
logP: 0.60Crippen estimate
Polar surface area: 52.7 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed84.1% of notifiers
H314 Causes severe skin burns and eye damage83.3% of notifiers
H315 Causes skin irritation15.9% of notifiers
H318 Causes serious eye damage45.9% of notifiers
H319 Causes serious eye irritation15.9% of notifiers
H360 May damage fertility or the unborn child26.2% of notifiers
H360D May damage the unborn child16.3% of notifiers

Aggregated from 233 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P321, P330, P332+P317, P337+P317, P362+P364, P363, P405, P501

Identifiers

CAS number

530-62-1

SMILES

O=C(n1ccnc1)n1ccnc1

InChIKey

PFKFTWBEEFSNDU-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N4O/c12-7(10-3-1-8-5-10)11-4-2-9-6-11/h1-6H

Weigh it out

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

Names and synonyms

19 names · show all

Carbonyldiimidazole
Methanone, di-1H-imidazol-1-yl-
Imidazole, 1,1′-carbonyldi-
1H-Imidazole, 1,1′-carbonylbis-
Di-1H-imidazol-1-ylmethanone
N,N′-Carbonyldiimidazole
N,N′-Carbonylbis(imidazole)
Diimidazol-1-yl ketone
1,1′-Carbonylbisimidazole
1,1′-Carbonylbis-1H-imidazole
1,1′-Carbonyldiimidazole
N,N-Carbonyldiimidazole
1-(1H-Imidazol-1-ylcarbonyl)-1H-imidazole
NSC 67203
Bis(imidazol-1-yl)methanone
Bis(imidazol-1-yl) ketone
Bis(1H-imidazol-1-yl)methanone
1,1-Carbonyldiimidazole
1-(1H-Imidazole-1-carbonyl)-1H-imidazole

Work with 1,1'-Carbonyldiimidazole

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

1-(1H-Imidazol-1-yl)ethanone2466-76-458 % similar Thiocarbonyldiimidazole6160-65-252 % similar 1-(Trifluoroacetyl)imidazole1546-79-852 % similar 1H-Imidazol-1-ylphenylmethanone10364-94-048 % similar 1-(tert-Butoxycarbonyl)imidazole49761-82-247 % similar 2,2,3,3,3-Pentafluoro-1-(1H-imidazol-1-yl)-1-propanone71735-32-547 % similar 1H-Imidazol-1-yl(2,3,4,5,6-pentafluorophenyl)methanone75641-06-447 % similar N-(Heptafluorobutyryl)imidazole32477-35-343 % similar

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

Same formula

2-Cyanoisonicotinohydrazide135048-32-7

Elsewhere

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