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Molecule
2-Methyl-7-Phenylindene
CAS: 153733-75-6 · C16H14
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 153733-75-6
- Molecular Formula
- C16H14
- Molecular Mass
- 206.29 g/mol
Identifiers
CAS Registry Number
153733-75-6
SMILES
CC1=Cc2cccc(-c3ccccc3)c2C1
InChI Key
JQCCMEDYANGBOG-UHFFFAOYSA-N
InChI
InChI=1S/C16H14/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13/h2-10H,11H2,1H3
Names and Synonyms
- 2-Methyl-7-Phenylindene Synonym
- 1H-Indene, 2-methyl-7-phenyl- Synonym
- 2-Methyl-7-phenyl-1H-indene Synonym
- 2-Methyl-7-phenylindene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.29 g/mol | CAS Common Chemistry |
| 206.28799999999998 g/mol | RDKit | |
| 206.288 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)C2=CC=CC=3C=C(C)CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14/c1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13/h2-10H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JQCCMEDYANGBOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-7-phenylindene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.313000000000003 | RDKit |
| 4.313 | RDKit | |
| Molar Refractivity | 69.23300000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 206.109550448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 206.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14.
