4′-Butoxy[1,1′-biphenyl]-4-carbonitrile

C₁₇H₁₇NOCAS 52709-87-2251.33 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₇H₁₇NO
Molar mass: 251.33 g/mol
Exact mass: 251.1310 Da
Melting point: 78 °C
logP: 4.40Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage97.4% of notifiers
H335 May cause respiratory irritation97.4% of notifiers
H400 Very toxic to aquatic life97.4% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

52709-87-2

SMILES

CCCCOc1ccc(-c2ccc(C#N)cc2)cc1

InChIKey

KPQVQWUNELODQE-UHFFFAOYSA-N

InChI

InChI=1S/C17H17NO/c1-2-3-12-19-17-10-8-16(9-11-17)15-6-4-14(13-18)5-7-15/h4-11H,2-3,12H2,1H3

Weigh it out

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

Names and synonyms

9 names

(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
[1,1′-Biphenyl]-4-carbonitrile, 4′-butoxy-
4′-Butoxy-4-biphenylcarbonitrile
4′-n-Butyloxy-4-cyanobiphenyl
4-Cyano-4′-n-butoxybiphenyl
4OCB
4-(n-Butoxy)-4′-cyano-1,1′-biphenyl
4′-Butoxy-4-cyanobiphenyl
4′-Butoxy-1,1′-biphenyl-4-carbonitrile

Work with 4′-Butoxy[1,1′-biphenyl]-4-carbonitrile

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′-(Pentyloxy)-4-cyanobiphenyl52364-71-391 % similar 4-Butoxybenzonitrile5203-14-590 % similar 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile41424-11-788 % similar 4′-(Heptyloxy)[1,1′-biphenyl]-4-carbonitrile52364-72-488 % similar 4′-(Octyloxy)-4-cyanobiphenyl52364-73-588 % similar 4′-Propoxy[1,1′-biphenyl]-4-carbonitrile52709-86-182 % similar 4-N-Heptyloxybenzonitrile29147-88-479 % similar 4-(Octyloxy)benzonitrile88374-55-479 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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