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Mandelonitrile

CAS: 532-28-5 | C8H7NO

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 532-28-5
Molecular Formula: C8H7NO
Molecular Weight: 133.14999999999998 g/mol

Names and Synonyms:

Mandelonitrile
Benzeneacetonitrile, α-hydroxy-
Mandelonitrile
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

Identifiers:

SMILES:
N#CC(O)c1ccccc1
InChI:
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 133.14999999999998 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 133.052763844 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 10 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 2 count RDKit
Hydrogen Bond Donors 1 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 1 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 44.019999999999996 Ų RDKit

Physical Properties

Property Value Source
LogP 1.2435800000000001 RDKit
molecular_mass 133.15 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Mandelonitrile None Legacy Database
cas-boiling-point 98-102 °C @ Press: 12-14 Torr None Legacy Database
cas-canonical-smile N#CC(O)C=1C=CC=CC1 None Legacy Database
cas-inchi InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H None Legacy Database
cas-inchi-key InChIKey=NNICRUQPODTGRU-UHFFFAOYSA-N None Legacy Database
cas-melting-point -10 °C None Legacy Database
cas-name Mandelonitrile None Legacy Database
wikipedia-name Mandelonitrile None Legacy Database

Molar

Property Value Source
Molar Refractivity 37.014800000000015 RDKit

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