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Molecule
4-Hydroxybenzyl Cyanide
CAS: 14191-95-8 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14191-95-8
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
14191-95-8
SMILES
N#CCc1ccc(O)cc1
InChI Key
AYKYOOPFBCOXSL-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
Names and Synonyms
- 4-Hydroxybenzyl Cyanide Synonym
- Benzeneacetonitrile, 4-hydroxy- Synonym
- Acetonitrile, (p-hydroxyphenyl)- Synonym
- 4-Hydroxybenzeneacetonitrile Synonym
- p-Hydroxybenzyl cyanide Synonym
- p-Hydroxyphenylacetonitrile Synonym
- (4-Hydroxyphenyl)acetonitrile Synonym
- 4-Hydroxybenzyl cyanide Synonym
- α-Cyano-p-cresol Synonym
- 4-(Cyanomethyl)phenol Synonym
- 4-Hydroxybenzylnitrile Synonym
- NSC 76080 Synonym
- 2-(4-Hydroxyphenyl)acetonitrile 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#CCC1=CC=C(O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AYKYOOPFBCOXSL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-70 °C | CAS Common Chemistry |
| Name | 4-Hydroxybenzyl cyanide | 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 | 1.45828 | RDKit |
| 1.4583 | RDKit | |
| Molar Refractivity | 37.42380000000001 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.
