4,5-Diamino-1,2-benzenedicarbonitrile

C₈H₆N₄CAS 129365-93-1158.16 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₈H₆N₄
Molar mass: 158.16 g/mol
Exact mass: 158.0592 Da
logP: 0.59Crippen estimate
Polar surface area: 99.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H312 Harmful in contact with skin97.6% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled97.6% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

129365-93-1

SMILES

C1=C(C(=CC(=C1N)N)C#N)C#N

InChIKey

PCKAZQYWUDIFQM-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N4/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2H,11-12H2

Weigh it out

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

Names and synonyms

1 names

1,2-Benzenedicarbonitrile, 4,5-diamino-

Work with 4,5-Diamino-1,2-benzenedicarbonitrile

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

1,2,4,5-Benzenetetracarbonitrile712-74-361 % similar 2-Aminobenzonitrile1885-29-657 % similar 2,5-Diaminobenzonitrile14346-13-554 % similar 3,4-Diaminobenzonitrile17626-40-352 % similar 4-Amino-1,2-benzenedicarbonitrile56765-79-852 % similar 4-Amino-2,5-difluorobenzonitrile112279-61-552 % similar 2-Amino-4-methylbenzonitrile26830-96-650 % similar 2-Amino-4,5-dimethoxybenzonitrile26961-27-350 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,2′-Bipyrimidine34671-83-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook