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Molecule
(7-Methoxynaphthalen-1-Yl)Acetonitrile
CAS: 138113-08-3 · C13H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 138113-08-3
- Molecular Formula
- C13H11NO
- Molecular Mass
- 197.24 g/mol
Identifiers
CAS Registry Number
138113-08-3
SMILES
COc1ccc2cccc(CC#N)c2c1
InChI Key
PYJMGUQHJINLLD-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3
Names and Synonyms
- (7-Methoxynaphthalen-1-Yl)Acetonitrile Synonym
- 1-Naphthaleneacetonitrile, 7-methoxy- Synonym
- 7-Methoxy-1-naphthaleneacetonitrile Synonym
- 7-Methoxy-1-naphthylacetonitrile Synonym
- 1-Cyanomethyl-7-methoxynaphthalene Synonym
- 2-(7-Methoxy-1-naphthyl)acetonitrile Synonym
- (7-Methoxynaphthalen-1-yl)acetonitrile Synonym
- 7-Methoxynaphthalene-1-acetonitrile Synonym
- 2-(7-Methoxynaphthalen-1-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.23699999999997 g/mol | RDKit | |
| 197.237 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=CC2=CC=C(OC)C=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO/c1-15-12-6-5-10-3-2-4-11(7-8-14)13(10)9-12/h2-6,9H,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYJMGUQHJINLLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (7-Methoxynaphthalen-1-yl)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| 33.02 Ų | RDKit | |
| LogP | 2.914480000000001 | RDKit |
| 2.9145 | RDKit | |
| Molar Refractivity | 59.81700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 197.084063972 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 = 197.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11NO.
