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Molecule
1-Iodonaphthalene
CAS: 90-14-2 · C10H7I
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90-14-2
- Molecular Formula
- C10H7I
- Molecular Mass
- 254.07 g/mol
Identifiers
CAS Registry Number
90-14-2
SMILES
Ic1cccc2ccccc12
InChI Key
NHPPIJMARIVBGU-UHFFFAOYSA-N
InChI
InChI=1S/C10H7I/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
Names and Synonyms
- 1-Iodonaphthalene Synonym
- Naphthalene, 1-iodo- Synonym
- 1-Iodonaphthalene Synonym
- α-Iodonaphthalene Synonym
- 1-Naphthyl iodide Synonym
- α-Naphthyl iodide Synonym
- NSC 9275 Synonym
- Naphthalen-1-yl iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.07 g/mol | CAS Common Chemistry |
| 254.07000000000002 g/mol | RDKit | |
| Boiling Point | 302 °C | CAS Common Chemistry |
| Canonical SMILES | IC1=CC=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7I/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=NHPPIJMARIVBGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 4.2 °C | CAS Common Chemistry |
| Name | 1-Iodonaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.4444000000000017 | RDKit |
| 3.4444 | RDKit | |
| Molar Refractivity | 56.66500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.959248224 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 = 254.07 g/mol. Edit any field — others recompute live.
