Mandelonitrile

C8H7NOCAS 532-28-5133.15 g/mol

Open in Covalent MOL file
NHO
AlcoholNitrile

Properties

Molecular formula
C8H7NO
Molar mass
133.15 g/mol
Exact mass
133.0528 Da
Density
1.1165 g/mL (at 20 °C)
Melting point
−10 °C
Boiling point
98–102 °C (at NaN Torr)
Flash point
81.9 °C
Water solubility
< 1 g/L (20 °C)
logP
1.24Crippen estimate
Polar surface area
44.0 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Acute Toxic (GHS06)

Aggregated from 101 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P316, P317, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number
532-28-5
SMILES
N#CC(O)c1ccccc1
InChIKey
NNICRUQPODTGRU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H

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Names and synonyms

14 names · show all
  • Benzeneacetonitrile, α-hydroxy-
  • α-Hydroxybenzeneacetonitrile
  • Phenylglycolonitrile
  • Mandelic acid nitrile
  • α-Cyanobenzyl alcohol
  • Benzaldehyde, cyanohydrin
  • α-Hydroxyphenylacetonitrile
  • 2-Hydroxy-2-phenylacetonitrile
  • Dl-Mandelonitrile
  • (±)-Mandelonitrile
  • (±)-α-Mandelonitrile
  • NSC 77668
  • α-Hydroxybenzyl cyanide
  • Alpha-hydroxy phenylacetonitrile

Work with Mandelonitrile

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-Mandelonitrile10020-96-9Defined stereoisomer

Similar compounds

(2S)-2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile61826-76-461 % similar α-Ethynylbenzenemethanol4187-87-558 % similar 2,3-Diphenylbutanedinitrile15146-07-354 % similar Diphenylacetonitrile86-29-354 % similar 2-Phenylpropionitrile1823-91-248 % similar (S,S)-(-)-Hydrobenzoin2325-10-246 % similar (R,R)-Hydrobenzoin52340-78-046 % similar Rel-(1R,2S)-1,2-Diphenyl-1,2-ethanediol579-43-146 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Methylbenzoxazole10531-78-9 4-Hydroxybenzyl cyanide14191-95-8 3-Methoxybenzonitrile1527-89-5 5-Hydroxyindole1953-54-4 7-Hydroxyindole2380-84-9 6-Hydroxyindole2380-86-1 1H-Indol-4-ol2380-94-1

Elsewhere

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