4-Amino-1,2-benzenedicarbonitrile

C₈H₅N₃CAS 56765-79-8143.15 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₈H₅N₃
Molar mass: 143.15 g/mol
Exact mass: 143.0483 Da
Melting point: 222 °C
logP: 1.01Crippen estimate
Polar surface area: 73.6 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H331 Toxic if inhaled25% of notifiers
H335 May cause respiratory irritation12.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

56765-79-8

SMILES

N#Cc1ccc(N)cc1C#N

InChIKey

RRCAJFYQXKPXOJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2

Weigh it out

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

Names and synonyms

6 names

1,2-Benzenedicarbonitrile, 4-amino-
Phthalonitrile, 4-amino-
4-Aminophthalonitrile
3,4-Dicyanoaniline
4-Amino-1,2-dicyanobenzene
NSC 309814

Work with 4-Amino-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

2,5-Diaminobenzonitrile14346-13-569 % similar 4-Amino-2-chlorobenzonitrile20925-27-364 % similar 5-Amino-2-chlorobenzonitrile35747-58-164 % similar 5-Amino-2-methylbenzonitrile50670-64-964 % similar 4-Amino-2-fluorobenzonitrile53312-80-464 % similar 5-Amino-2-fluorobenzonitrile53312-81-564 % similar 4-Amino-2-bromobenzonitrile53312-82-664 % similar 4-Cyano-3-(trifluoromethyl)aniline654-70-658 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1H-Pyrrolo[3,2-b]pyridine-5-carbonitrile146767-63-7 1H-Pyrrolo[2,3-b]pyridine-6-carbonitrile189882-33-5 1H-Pyrrolo(2,3-b)pyridine-4-carbonitrile344327-11-3 7-Azaindole-3-carbonitrile4414-89-5 1H-Indazole-3-carbonitrile50264-88-5 1H-Pyrrolo(2,3-b)pyridine-5-carbonitrile517918-95-5 1H-Indazole-5-carbonitrile74626-47-4 1H-Indazole-4-carbonitrile861340-10-5

Elsewhere

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