(+)-Mandelonitrile

C₈H₇NOCAS 10020-96-9133.15 g/mol

Open in Covalent MOL file

Alcohol Nitrile

Properties

Molecular formula: C₈H₇NO
Molar mass: 133.15 g/mol
Exact mass: 133.0528 Da
logP: 1.24Crippen estimate
Polar surface area: 44.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1
Stereocentres: Rin SMILES atom order

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 40 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+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

10020-96-9

SMILES

N#C[C@H](O)c1ccccc1

InChIKey

NNICRUQPODTGRU-QMMMGPOBSA-N

InChI

InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1

Weigh it out

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

Names and synonyms

13 names · show all

Benzeneacetonitrile, α-hydroxy-, (αR)-
Mandelonitrile, (+)-
Benzeneacetonitrile, α-hydroxy-, (R)-
(αR)-α-Hydroxybenzeneacetonitrile
(R)-Mandelonitrile
(R)-(+)-Mandelonitrile
(R)-α-Hydroxybenzeneacetonitrile
(R)-α-Cyanobenzyl alcohol
(R)-Hydroxy(phenyl)acetonitrile
(+)-α-Mandelonitrile
(+)-(αR)-α-Hydroxybenzeneacetonitrile
(R)-(+)-2-Hydroxy-2-(phenyl)acetonitrile
(R)-2-Hydroxy-2-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.

Mandelonitrile532-28-5Stereo not defined

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 6,7-Dihydro-5H-1-pyridin-5-one28566-14-5

Elsewhere

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