chempirical

4-Ethynylaniline

C8H7NCAS 14235-81-5117.15 g/mol

Open in Covalent MOL file
NH2
AlkynePrimary amine

Properties

Molecular formula
C8H7N
Molar mass
117.15 g/mol
Exact mass
117.0578 Da
Melting point
88–90 °C
Boiling point
99–101 °C (at 13 Torr)
logP
1.25Crippen estimate
Polar surface area
26.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
14235-81-5
SMILES
C#Cc1ccc(N)cc1
InChIKey
JXYITCJMBRETQX-UHFFFAOYSA-N
InChI
InChI=1S/C8H7N/c1-2-7-3-5-8(9)6-4-7/h1,3-6H,9H2

Weigh it out

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Names and synonyms

11 names
  • Benzenamine, 4-ethynyl-
  • Aniline, p-ethynyl-
  • 4-Ethynylbenzenamine
  • p-Aminophenylacetylene
  • p-Ethynylaniline
  • 4-Aminophenylacetylene
  • 4-Amino-1-ethynylbenzene
  • P-APAC
  • (4-Ethynylphenyl)amine
  • 1-Amino-4-ethynylbenzene
  • 4-Aminophenylethyne

Work with 4-Ethynylaniline

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

1,4-Diethynylbenzene935-14-867 % similar P-Phenylenediamine106-50-350 % similar Tris(4-ethynylphenyl)amine189178-09-450 % similar Phenylacetylene536-74-350 % similar 4-Bromophenylacetylene766-96-150 % similar 4-Methylphenylacetylene766-97-250 % similar 1-Ethynyl-4-fluorobenzene766-98-350 % similar 4-Chlorophenylacetylene873-73-450 % similar

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

Same formula

4-Methylbenzonitrile104-85-8 Indole120-72-9 Benzyl cyanide140-29-4 2-Methylbenzonitrile529-19-1 3-Ethynylaniline54060-30-9 3-Methylbenzonitrile620-22-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook