3-Ethoxybenzonitrile

C9H9NOCAS 25117-75-3147.18 g/mol

Open in Covalent MOL file
ON
EtherNitrile

Properties

Molecular formula
C9H9NO
Molar mass
147.18 g/mol
Exact mass
147.0684 Da
Boiling point
241–244 °C
logP
1.96Crippen estimate
Polar surface area
33.0 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number
25117-75-3
SMILES
CCOc1cccc(C#N)c1
InChIKey
PFNAUBYHTWDKBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Benzonitrile, 3-ethoxy-
  • Benzonitrile, m-ethoxy-
  • m-Ethoxybenzonitrile
  • 3-(Ethyloxy)benzonitrile

Work with 3-Ethoxybenzonitrile

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-Ethoxybenzonitrile25117-74-263 % similar 1,3-Diethoxybenzene2049-73-262 % similar 3-Methoxybenzonitrile1527-89-561 % similar 4′-Ethoxy[1,1′-biphenyl]-4-carbonitrile58743-78-557 % similar 3-Ethoxyphenol621-34-156 % similar Ethyl phenyl ether103-73-153 % similar 1-Ethoxy-3-fluorobenzene458-03-753 % similar 3-Ethoxy thiophenol86704-82-753 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methoxyindole1006-94-6 (4-Methoxyphenyl)acetonitrile104-47-2 Indole-4-methanol1074-85-7 1H-Indole-7-methanol1074-87-9 Indole-5-methanol1075-25-8 6-Hydroxymethylindole1075-26-9 3,4-Dihydroisoquinolin-1(2H)-one1196-38-9 2-Methyl-1H-indol-5-ol13314-85-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook