4-Butylbenzonitrile
Properties
- Molecular formula
- C11H13N
- Molar mass
- 159.23 g/mol
- Exact mass
- 159.1048 Da
- Boiling point
- 154 °C
- logP
- 2.90Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 3
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H312 Harmful in contact with skin100% of notifiers
- H315 Causes skin irritation90.7% of notifiers
- H319 Causes serious eye irritation90.7% of notifiers
- H332 Harmful if inhaled100% of notifiers
- H335 May cause respiratory irritation90.7% of notifiers
Aggregated from 43 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
20651-73-4SMILES
CCCCc1ccc(C#N)cc1InChIKey
KGZNJCXNPLUEQS-UHFFFAOYSA-NInChI
InChI=1S/C11H13N/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-8H,2-4H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzonitrile, 4-butyl-
- Benzonitrile, p-butyl-
- p-Cyanobutylbenzene
- p-Butylbenzonitrile
Work with 4-Butylbenzonitrile
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
4′-Butyl-4-cyanobiphenyl52709-83-888 % similar
4-Cyano-4′-pentylbiphenyl40817-08-179 % similar
4′′-Pentyl-4-cyano-p-terphenyl54211-46-079 % similar
6CB41122-70-776 % similar
4′-Heptyl-4-cyanobiphenyl41122-71-876 % similar
4'-Octyl-4-cyanobiphenyl52709-84-976 % similar
3CB58743-76-371 % similar
4-Ethylbenzonitrile25309-65-363 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.