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Molecule
Α-Ethynylbenzenemethanol
CAS: 4187-87-5 · C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4187-87-5
- Molecular Formula
- C9H8O
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
4187-87-5
SMILES
C#CC(O)c1ccccc1
InChI Key
UIGLAZDLBZDVBL-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H
Names and Synonyms
- Α-Ethynylbenzenemethanol Common Name
- Benzenemethanol, α-ethynyl- Synonym
- Benzyl alcohol, α-ethynyl- Synonym
- α-Ethynylbenzenemethanol Synonym
- 1-Phenyl-2-propyn-1-ol Synonym
- 2-Propyn-1-ol, 1-phenyl- Synonym
- 1-Phenylpropargyl alcohol Synonym
- α-Ethynylbenzyl alcohol Synonym
- Phenylethynylcarbinol Synonym
- α-Phenylpropargyl alcohol Synonym
- Ethynylphenylcarbinol Synonym
- 3-Hydroxy-3-phenylprop-1-yne Synonym
- 1-Phenyl-2-propynol Synonym
- 3-Phenyl-1-propyn-3-ol Synonym
- (±)-α-Ethynylbenzenemethanol Synonym
- (±)-1-Phenyl-2-propyn-1-ol Synonym
- α-Hydroxybenzylacetylene Synonym
- [(Hydroxy)(phenyl)methyl]acetylene Synonym
- NSC 4326 Synonym
- 3-Hydroxy-3-phenylpropyne Synonym
- 1-Phenyl-1-propargyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.162 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.053 g/cm3 @ 12.5 °C | CAS Common Chemistry | |
| Canonical SMILES | C#CC(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H | CAS Common Chemistry |
| InChI Key | InChIKey=UIGLAZDLBZDVBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | α-Ethynylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.3532 | RDKit |
| Molar Refractivity | 40.23480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 132.057514876 g/mol | RDKit |
| Boiling Point | 114-115 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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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Quick conversion
MW = 132.16 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
