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Molecule
1-Naphthalenemethanol
CAS: 4780-79-4 · C11H10O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4780-79-4
- Molecular Formula
- C11H10O
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
4780-79-4
SMILES
OCc1cccc2ccccc12
InChI Key
PBLNHHSDYFYZNC-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
Names and Synonyms
- 1-Naphthalenemethanol Synonym
- 1-Naphthalenemethanol Synonym
- 1-(Hydroxymethyl)naphthalene Synonym
- α-Naphthylcarbinol Synonym
- 1-Naphthylmethyl alcohol Synonym
- α-Naphthylmethanol Synonym
- 1-Naphthylmethanol Synonym
- 1-Naphthylenemethanol Synonym
- Naphthalen-1-ylmethanol Synonym
- NSC 5315 Synonym
- 1-Naphthylcarbinol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.2 g/mol | RDKit | |
| Boiling Point | 304 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PBLNHHSDYFYZNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | 1-Naphthalenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3321000000000005 | RDKit |
| 2.3321 | RDKit | |
| Molar Refractivity | 49.870800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 158.07316494 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
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MW = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O.
