chempirical

4-Butoxybenzonitrile

C11H13NOCAS 5203-14-5175.23 g/mol

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ON
EtherNitrile

Properties

Molecular formula
C11H13NO
Molar mass
175.23 g/mol
Exact mass
175.0997 Da
Melting point
35 °C
Boiling point
146–148 °C (at 3 Torr)
logP
2.74Crippen estimate
Polar surface area
33.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Identifiers

CAS number
5203-14-5
SMILES
CCCCOc1ccc(C#N)cc1
InChIKey
RRGQINKVTNAIBB-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8H2,1H3

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Names and synonyms

2 names
  • Benzonitrile, 4-butoxy-
  • Benzonitrile, p-butoxy-

Work with 4-Butoxybenzonitrile

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′-Butoxy[1,1′-biphenyl]-4-carbonitrile52709-87-290 % similar 4-(Octyloxy)benzonitrile88374-55-487 % similar 4′-(Pentyloxy)-4-cyanobiphenyl52364-71-382 % similar 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile41424-11-779 % similar 4′-(Heptyloxy)[1,1′-biphenyl]-4-carbonitrile52364-72-479 % similar 4′-(Octyloxy)-4-cyanobiphenyl52364-73-579 % similar 4′-Propoxy[1,1′-biphenyl]-4-carbonitrile52709-86-173 % similar 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile58743-78-562 % similar

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

Same formula

3-Ethyl-1-methyl-1,3-dihydro-2H-indol-2-one2525-35-1 Indole-3-propanol3569-21-9 4-(1-Pyrrolidinyl)benzaldehyde51980-54-2 1-Benzyl-2-pyrrolidinone5291-77-0 4-(Dimethylamino)cinnamaldehyde6203-18-5 4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol69088-96-6 1-(Phenylmethyl)-3-pyrrolidinone775-16-6

Elsewhere

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