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Molecule
Mandelonitrile
CAS: 532-28-5 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 532-28-5
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
532-28-5
SMILES
N#CC(O)c1ccccc1
InChI Key
NNICRUQPODTGRU-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
Names and Synonyms
- Mandelonitrile Synonym
- Benzeneacetonitrile, α-hydroxy- Synonym
- Mandelonitrile Synonym
- α-Hydroxybenzeneacetonitrile Synonym
- Phenylglycolonitrile Synonym
- Mandelic acid nitrile Synonym
- α-Cyanobenzyl alcohol Synonym
- Benzaldehyde, cyanohydrin Synonym
- α-Hydroxyphenylacetonitrile Synonym
- 2-Hydroxy-2-phenylacetonitrile Synonym
- dl-Mandelonitrile Synonym
- (±)-Mandelonitrile Synonym
- (±)-α-Mandelonitrile Synonym
- NSC 77668 Synonym
- α-Hydroxybenzyl cyanide Synonym
- Alpha-hydroxy 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Mandelonitrile | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=NNICRUQPODTGRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | 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 |
| Boiling Point | 98-102 °C @ 12-14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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.
