4-Butoxybenzonitrile

C₁₁H₁₃NOCAS 5203-14-5175.23 g/mol

Open in Covalent MOL file

Ether Nitrile

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 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

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
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

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

Weigh it out

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

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-N-Heptyloxybenzonitrile29147-88-487 % 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

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-3-pyrrolidone5291-77-0 4-(Dimethylamino)cinnamaldehyde6203-18-5 4-(3-Aminophenyl)-2-methyl-3-butyn-2-ol69088-96-6 4-N-Butylphenyl isocyanate69342-47-8 1-(Phenylmethyl)-3-pyrrolidinone775-16-6

Elsewhere

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