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Molecule
(+)-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
Identifiers
CAS Registry Number
10020-96-9
SMILES
N#C[C@H](O)c1ccccc1
InChI Key
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
Names and Synonyms
- (+)-Mandelonitrile Common Name
- Benzeneacetonitrile, α-hydroxy-, (αR)- Synonym
- Mandelonitrile, (+)- Synonym
- Benzeneacetonitrile, α-hydroxy-, (R)- Synonym
- (αR)-α-Hydroxybenzeneacetonitrile Synonym
- (R)-Mandelonitrile Synonym
- (+)-Mandelonitrile Synonym
- (R)-(+)-Mandelonitrile Synonym
- (R)-α-Hydroxybenzeneacetonitrile Synonym
- (R)-α-Cyanobenzyl alcohol Synonym
- (R)-Hydroxy(phenyl)acetonitrile Synonym
- (+)-α-Mandelonitrile Synonym
- (+)-(αR)-α-Hydroxybenzeneacetonitrile Synonym
- (R)-(+)-2-Hydroxy-2-(phenyl)acetonitrile Synonym
- (R)-2-Hydroxy-2-phenylacetonitrile Synonym
- (R)-2-Hydroxy-2-phenylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999998 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 |
| 44.02 Ų | RDKit | |
| LogP | 1.2435800000000001 | RDKit |
| 1.2436 | RDKit | |
| Molar Refractivity | 37.014800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 133.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
