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(+)-Mandelonitrile
CAS: 10020-96-9 | C8H7NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
10020-96-9
Molecular Formula:
C8H7NO
Molecular Mass:
133.15 g/mol
Names and Synonyms:
(+)-Mandelonitrile
Benzeneacetonitrile, α-hydroxy-, (αR)-
Mandelonitrile, (+)-
Benzeneacetonitrile, α-hydroxy-, (R)-
(αR)-α-Hydroxybenzeneacetonitrile
(R)-Mandelonitrile
(+)-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
(R)-2-Hydroxy-2-phenylacetonitrile
Identifiers:
SMILES:
N#C[C@H](O)c1ccccc1
InChI:
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999998 g/mol | RDKit | |
| 133.052763844 g/mol | RDKit | |
| Canonical SMILES | N#CC(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNICRUQPODTGRU-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (+)-Mandelonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| LogP | 1.2435800000000001 | RDKit |
| Molar Refractivity | 37.014800000000015 | RDKit |
