chempirical

Nicotinonitrile

C6H4N2CAS 100-54-9104.11 g/mol

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NN
Nitrile

Properties

Molecular formula
C6H4N2
Molar mass
104.11 g/mol
Exact mass
104.0374 Da
Density
1.159 g/mL (at 25 °C)
Melting point
51 °C
Boiling point
206.9 °C
pKa
1.39 (conjugate acid, 24 °C)
Flash point
87 °C
logP
0.95Crippen estimate
Polar surface area
36.7 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Aggregated from 85 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
100-54-9
SMILES
N#Cc1cccnc1
InChIKey
GZPHSAQLYPIAIN-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H

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Names and synonyms

9 names
  • 3-Pyridinecarbonitrile
  • 3-Cyanopyridine
  • Nicotinic acid nitrile
  • 3-Pyridylcarbonitrile
  • 3-Pyridinenitrile
  • 3-Azabenzonitrile
  • 3-Pyridyl cyanide
  • β-Cyanopyridine
  • NSC 17558

Reactions

Work with Nicotinonitrile

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

3-Ethynylpyridine2510-23-856 % similar Benzonitrile100-47-052 % similar 4-Pyridazinecarbonitrile68776-62-552 % similar Isophthalonitrile626-17-548 % similar [2,2′-Bipyridine]-5,5′-dicarbonitrile1802-29-546 % similar 3-Pyridineacetonitrile6443-85-245 % similar 3-Phenylpyridine1008-88-444 % similar 1,4-Dicyanobenzene623-26-743 % similar

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

Same formula

4-Cyanopyridine100-48-1 2-Cyanopyridine100-70-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia