4-Aminobenzonitrile

C₇H₆N₂CAS 873-74-5118.14 g/mol

Open in Covalent MOL file

Nitrile Primary amine

Properties

Molecular formula: C₇H₆N₂
Molar mass: 118.14 g/mol
Exact mass: 118.0531 Da
Melting point: 83–85 °C
Boiling point: 167 °C (at 1.1 Torr)
logP: 1.14Crippen estimate
Polar surface area: 49.8 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed88.1% of notifiers
H302 Harmful if swallowed11.9% of notifiers
H311 Toxic in contact with skin14.9% of notifiers
H315 Causes skin irritation11.9% of notifiers
H319 Causes serious eye irritation88.1% of notifiers
H331 Toxic if inhaled10.4% of notifiers
H335 May cause respiratory irritation10.4% of notifiers

Aggregated from 67 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, P301+P317, 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

873-74-5

SMILES

N#Cc1ccc(N)cc1

InChIKey

YBAZINRZQSAIAY-UHFFFAOYSA-N

InChI

InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2

Weigh it out

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

Names and synonyms

13 names · show all

Benzonitrile, 4-amino-
Benzonitrile, p-amino-
4-Cyanoaniline
1-Amino-4-cyanobenzene
p-Aminobenzonitrile
p-Cyanoaniline
4-Cyanobenzenamine
4-Aminobenzenenitrile
4-Cyanophenylamine
NSC 7625
4-Cyanobenzeneamine
p-Cyanophenylamine
4-Aminophenylnitrile

Work with 4-Aminobenzonitrile

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

4-Amino-4'-cyanobiphenyl4854-84-686 % similar 1,4-Dicyanobenzene623-26-767 % similar (1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-657 % similar 3-Aminobenzonitrile2237-30-154 % similar Benzonitrile100-47-052 % similar 4-Methylbenzonitrile104-85-850 % similar 4-Cyanobenzylamine10406-25-450 % similar 4,4'-(1-Methylene) bis-benzonitrile10466-37-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(Cyanomethylene)cyclobutanecarbonitrile1153949-98-4 Pyridin-4-yl-acetonitrile13121-99-8 6-Methylpyridine-2-carbonitrile1620-75-3 4-Methyl-2-pyridinecarbonitrile1620-76-4 5-Methyl-2-pyridinecarbonitrile1620-77-5 2-Methylpyridine-3-carbonitrile1721-23-9 2-Aminobenzonitrile1885-29-6 3-Methylpyridine-2-carbonitrile20970-75-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook