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Molecule
3-(Hydroxymethyl)Benzonitrile
CAS: 874-97-5 · C8H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 874-97-5
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
874-97-5
SMILES
N#Cc1cccc(CO)c1
InChI Key
PCOFIIVWHXIDGT-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2
Names and Synonyms
- 3-(Hydroxymethyl)Benzonitrile Systematic Name
- Benzonitrile, 3-(hydroxymethyl)- Synonym
- m-Tolunitrile, α-hydroxy- Synonym
- 3-(Hydroxymethyl)benzonitrile Synonym
- m-Cyanobenzyl alcohol Synonym
- 3-Cyanobenzyl alcohol Synonym
- 3-Cyanobenzenemethanol 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#CC1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,10H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PCOFIIVWHXIDGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Hydroxymethyl)benzonitrile | 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 | 1.05058 | RDKit |
| 1.0506 | RDKit | |
| Molar Refractivity | 37.079800000000006 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 | 109-110 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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.
