Back to Search
Molecule
(Αs)-Α-Hydroxy-3-Phenoxybenzeneacetonitrile
CAS: 61826-76-4 · C14H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 61826-76-4
- Molecular Formula
- C14H11NO2
- Molecular Mass
- 225.25 g/mol
Identifiers
CAS Registry Number
61826-76-4
SMILES
N#C[C@@H](O)c1cccc(Oc2ccccc2)c1
InChI Key
GXUQMKBQDGPMKZ-CQSZACIVSA-N
InChI
InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H/t14-/m1/s1
Names and Synonyms
- (Αs)-Α-Hydroxy-3-Phenoxybenzeneacetonitrile Synonym
- Benzeneacetonitrile, α-hydroxy-3-phenoxy-, (αS)- Synonym
- Benzeneacetonitrile, α-hydroxy-3-phenoxy-, (S)- Synonym
- (αS)-α-Hydroxy-3-phenoxybenzeneacetonitrile Synonym
- (S)-(-)-α-Cyano-3-phenoxybenzyl alcohol Synonym
- (S)-α-Cyano-3-phenoxybenzyl alcohol Synonym
- (S)-α-Cyano-m-phenoxybenzyl alcohol Synonym
- S-3-Phenoxy benzaldehyde cyanohydrin Synonym
- 3-Phenoxybenzaldehyde (S)-cyanohydrin Synonym
- (S)-2-Hydroxy-2-(3-phenoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.25 g/mol | CAS Common Chemistry |
| 225.247 g/mol | RDKit | |
| Canonical SMILES | N#CC(O)C=1C=CC=C(OC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11NO2/c15-10-14(16)11-5-4-8-13(9-11)17-12-6-2-1-3-7-12/h1-9,14,16H/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GXUQMKBQDGPMKZ-CQSZACIVSA-N | CAS Common Chemistry |
| Name | (αS)-α-Hydroxy-3-phenoxybenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.25 Ų | RDKit |
| LogP | 3.0358800000000006 | RDKit |
| 3.0359 | RDKit | |
| Molar Refractivity | 63.530800000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 225.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
Convert
Quick conversion
MW = 225.25 g/mol. Edit any field — others recompute live.
