chempirical

3-(Hydroxymethyl)benzonitrile

C8H7NOCAS 874-97-5133.15 g/mol

Open in Covalent MOL file
NHO
AlcoholNitrile

Properties

Molecular formula
C8H7NO
Molar mass
133.15 g/mol
Exact mass
133.0528 Da
Boiling point
109–110 °C (at 0.1 Torr)
logP
1.05Crippen estimate
Polar surface area
44.0 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
874-97-5
SMILES
N#Cc1cccc(CO)c1
InChIKey
PCOFIIVWHXIDGT-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2

Weigh it out

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

Names and synonyms

5 names
  • Benzonitrile, 3-(hydroxymethyl)-
  • m-Tolunitrile, α-hydroxy-
  • m-Cyanobenzyl alcohol
  • 3-Cyanobenzyl alcohol
  • 3-Cyanobenzenemethanol

Work with 3-(Hydroxymethyl)benzonitrile

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

3-Cyanobenzyl bromide28188-41-263 % similar 3-(Chloromethyl)benzonitrile64407-07-463 % similar Isophthalonitrile626-17-560 % similar 1,3-Benzenedimethanol626-18-660 % similar 3-Cyanobenzeneacetic acid1878-71-357 % similar 3-Hydroxybenzyl alcohol620-24-655 % similar 3-Cyanophenol873-62-155 % similar Benzyl alcohol100-51-650 % similar

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

Same formula

(+)-Mandelonitrile10020-96-9 5-Methylbenzoxazole10531-78-9 4-Hydroxybenzyl cyanide14191-95-8 3-Methoxybenzonitrile1527-89-5 5-Hydroxyindole1953-54-4 6-Hydroxyindole2380-86-1 1H-Indol-4-ol2380-94-1 Benzyl isocyanate3173-56-6

Elsewhere

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