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

C₁₆H₁₅NOCAS 52709-86-1237.30 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₁₅NO
Molar mass: 237.30 g/mol
Exact mass: 237.1154 Da
logP: 4.01Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Danger

H315 Causes skin irritation97.5% of notifiers
H318 Causes serious eye damage95% of notifiers
H335 May cause respiratory irritation95% of notifiers
H400 Very toxic to aquatic life95% of notifiers
H410 Very toxic to aquatic life with long lasting effects95% of notifiers

Aggregated from 40 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

52709-86-1

SMILES

CCCOc1ccc(-c2ccc(C#N)cc2)cc1

InChIKey

RZCQJZFWJZHMPK-UHFFFAOYSA-N

InChI

InChI=1S/C16H15NO/c1-2-11-18-16-9-7-15(8-10-16)14-5-3-13(12-17)4-6-14/h3-10H,2,11H2,1H3

Weigh it out

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

Names and synonyms

12 names

(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
[1,1′-Biphenyl]-4-carbonitrile, 4′-propoxy-
4′-Propoxy-4-biphenylcarbonitrile
4-Cyano-4′-propoxybiphenyl
4-Cyano-4′-n-propyloxybiphenyl
p-Propyloxy-p′-cyanobiphenyl
4-Cyano-4′-propyloxybiphenyl
4-Propoxy-4′-cyanobiphenyl
4′-Propoxy-4-cyanobiphenyl
3OCB
4-(n-Propoxy)-4′-cyano-1,1′-biphenyl
4-Cyano-4′-propoxy-1,1′-biphenyl

Work with 4′-Propoxy[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′-Butoxy[1,1′-biphenyl]-4-carbonitrile52709-87-282 % similar 4′-(Pentyloxy)-4-cyanobiphenyl52364-71-379 % similar 4′-(Hexyloxy)[1,1′-biphenyl]-4-carbonitrile41424-11-777 % similar 4′-(Heptyloxy)[1,1′-biphenyl]-4-carbonitrile52364-72-477 % similar 4′-(Octyloxy)-4-cyanobiphenyl52364-73-577 % similar 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile58743-78-575 % similar 4-Butoxybenzonitrile5203-14-573 % similar 4-N-Heptyloxybenzonitrile29147-88-469 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(Diphenylmethyl)azetidin-3-one40320-60-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook