(2S)-2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

C₁₄H₁₁NO₂CAS 61826-76-4225.25 g/mol

Open in Covalent MOL file

Alcohol Ether Nitrile

Properties

Molecular formula: C₁₄H₁₁NO₂
Molar mass: 225.25 g/mol
Exact mass: 225.0790 Da
logP: 3.04Crippen estimate
Polar surface area: 53.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3
Stereocentres: Sin SMILES atom order

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H317 May cause an allergic skin reactionSensitization, Skin
H318 Causes serious eye damageSerious eye damage/eye irritation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard
H410 Very toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P261, P264, P264+P265, P270, P272, P273, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, P405, P501

Identifiers

CAS number

61826-76-4

SMILES

N#C[C@@H](O)c1cccc(Oc2ccccc2)c1

InChIKey

GXUQMKBQDGPMKZ-CQSZACIVSA-N

InChI

InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H/t14-/m1/s1

Weigh it out

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

Names and synonyms

9 names

(αS)-α-Hydroxy-3-phenoxybenzeneacetonitrile
Benzeneacetonitrile, α-hydroxy-3-phenoxy-, (αS)-
Benzeneacetonitrile, α-hydroxy-3-phenoxy-, (S)-
(S)-(-)-α-Cyano-3-phenoxybenzyl alcohol
(S)-α-Cyano-3-phenoxybenzyl alcohol
(S)-α-Cyano-m-phenoxybenzyl alcohol
S-3-Phenoxy benzaldehyde cyanohydrin
3-Phenoxybenzaldehyde (S)-cyanohydrin
(S)-2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

Work with (2S)-2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile

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

(+)-Mandelonitrile10020-96-961 % similar Mandelonitrile532-28-561 % similar 1,3-Diphenoxybenzene3379-38-248 % similar Fenpropathrin39515-41-847 % similar Fenpropathrin64257-84-747 % similar Fenoprofen31879-05-745 % similar 3-Phenoxyphenol713-68-844 % similar (3-Phenoxyphenyl)acetonitrile51632-29-243 % similar

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

Same formula

4-(Benzyloxy)phenyl isocyanate50528-73-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook