4-Aminophenylacetonitrile
Properties
- Molecular formula
- C8H8N2
- Molar mass
- 132.17 g/mol
- Exact mass
- 132.0687 Da
- Melting point
- 46 °C
- Boiling point
- 312 °C
- logP
- 1.33Crippen estimate
- Polar surface area
- 49.8 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed97.8% of notifiers
- H312 Harmful in contact with skin97.8% of notifiers
- H315 Causes skin irritation11.1% of notifiers
- H319 Causes serious eye irritation11.1% of notifiers
- H332 Harmful if inhaled97.8% of notifiers
- H335 May cause respiratory irritation11.1% of notifiers
Aggregated from 45 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
3544-25-0SMILES
N#CCc1ccc(N)cc1InChIKey
YCWRFIYBUQBHJI-UHFFFAOYSA-NInChI
InChI=1S/C8H8N2/c9-6-5-7-1-3-8(10)4-2-7/h1-4H,5,10H2Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
11 names
- 4-Aminobenzeneacetonitrile
- Benzeneacetonitrile, 4-amino-
- Acetonitrile, (p-aminophenyl)-
- (p-Aminophenyl)acetonitrile
- (4-Aminophenyl)acetonitrile
- 4-(Cyanomethyl)aniline
- p-Aminobenzyl cyanide
- 4-Aminobenzyl cyanide
- [4-(Cyanomethyl)phenyl]amine
- 4-Aminophenylacetic acid nitrile
- 2-(4-Aminophenyl)acetonitrile
Work with 4-Aminophenylacetonitrile
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
1,4-Benzenediacetonitrile622-75-371 % similar
Benzyl cyanide140-29-458 % similar
4-Benzylphenylacetonitrile101096-72-456 % similar
(4-Chlorophenyl)acetonitrile140-53-456 % similar
4-Hydroxybenzyl cyanide14191-95-856 % similar
(4-Bromophenyl)acetonitrile16532-79-956 % similar
4-Methylphenylacetonitrile2947-61-756 % similar
4-Biphenylacetonitrile31603-77-756 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.