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6-Bromo-2-Methoxy-1-Naphthaleneacetonitrile
CAS: 92643-17-9 | C13H10BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92643-17-9
Molecular Formula:
C13H10BrNO
Molecular Mass:
276.13 g/mol
Names and Synonyms:
6-Bromo-2-Methoxy-1-Naphthaleneacetonitrile
1-Naphthaleneacetonitrile, 6-bromo-2-methoxy-
6-Bromo-2-methoxy-1-naphthaleneacetonitrile
(6-Bromo-2-methoxy-naphthalen-1-yl)-acetonitrile
2-(6-Bromo-2-methoxynaphthalen-1-yl)acetonitrile
2-(6-Bromo-2-methoxy-1-naphthyl)acetonitrile
Identifiers:
SMILES:
COc1ccc2cc(Br)ccc2c1CC#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
Key Properties
Melting Point
140-143 °C @ Solvent: Carbon tetrachloride
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.13 g/mol | CAS Common Chemistry |
| 276.133 g/mol | RDKit | |
| 274.99457604 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 |
| LogP | 3.676980000000002 | RDKit |
| Molar Refractivity | 67.51700000000002 | RDKit |
