Adiponitrile

C₆H₈N₂CAS 111-69-3108.14 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₆H₈N₂
Molar mass: 108.14 g/mol
Exact mass: 108.0687 Da
Density: 0.9676 g/mL (at 20 °C)
Melting point: 1–3 °C
Boiling point: 295 °C
Flash point: 159 °C (closed cup)
Water solubility: 50–100 g/L (22.8 °C)
logP: 1.59Crippen estimate
Polar surface area: 47.6 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H315 Causes skin irritation18.3% of notifiers
H319 Causes serious eye irritation18.8% of notifiers
H330 Fatal if inhaled18.8% of notifiers
H332 Harmful if inhaled79.5% of notifiers
H335 May cause respiratory irritation18.3% of notifiers

Aggregated from 224 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

111-69-3

SMILES

N#CCCCCC#N

InChIKey

BTGRAWJCKBQKAO-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2/c7-5-3-1-2-4-6-8/h1-4H2

Weigh it out

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

Names and synonyms

8 names

Hexanedinitrile
Adipic acid dinitrile
1,4-Dicyanobutane
Adipodinitrile
Adipic acid nitrile
Adipic dinitrile
NSC 7617
Butanedicarbonitrile

Work with Adiponitrile

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

Nonanedinitrile1675-69-092 % similar Sebaconitrile1871-96-192 % similar Dodecanedinitrile4543-66-292 % similar Octanedinitrile629-40-392 % similar Pimelonitrile646-20-892 % similar Glutaronitrile544-13-883 % similar Succinonitrile110-61-267 % similar 5-Bromovaleronitrile5414-21-165 % similar

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

Same formula

3-Cyclopropyl-1H-pyrazole100114-57-6 Phenylhydrazine100-63-0 P-Phenylenediamine106-50-3 M-Phenylenediamine108-45-2 2,6-Dimethylpyrazine108-50-9 4-(Methylamino)pyridine1121-58-0 2,5-Dimethylpyrazine123-32-0 2-Ethylpyrazine13925-00-3

Elsewhere

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