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Molecule
6-Bromo-2-Methoxy-1-Naphthaleneacetonitrile
CAS: 92643-17-9 · C13H10BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92643-17-9
- Molecular Formula
- C13H10BrNO
- Molecular Mass
- 276.13 g/mol
Identifiers
CAS Registry Number
92643-17-9
SMILES
COc1ccc2cc(Br)ccc2c1CC#N
InChI Key
GZBQPAVETVFEEX-UHFFFAOYSA-N
InChI
InChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3
Names and Synonyms
- 6-Bromo-2-Methoxy-1-Naphthaleneacetonitrile Synonym
- 1-Naphthaleneacetonitrile, 6-bromo-2-methoxy- Synonym
- 6-Bromo-2-methoxy-1-naphthaleneacetonitrile Synonym
- (6-Bromo-2-methoxy-naphthalen-1-yl)-acetonitrile Synonym
- 2-(6-Bromo-2-methoxynaphthalen-1-yl)acetonitrile Synonym
- 2-(6-Bromo-2-methoxy-1-naphthyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.13 g/mol | CAS Common Chemistry |
| 276.133 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=C(OC)C=CC2=CC(Br)=CC=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GZBQPAVETVFEEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C @ Solvent: Carbon tetrachloride | CAS Common Chemistry |
| Name | 6-Bromo-2-methoxy-1-naphthaleneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.676980000000002 | RDKit |
| 3.677 | RDKit | |
| Molar Refractivity | 67.51700000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 274.99457604 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 276.13 g/mol. Edit any field — others recompute live.
