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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.
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 |