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Molecule
1-Bromo-2,3,4,5,6-Pentamethylbenzene
CAS: 5153-40-2 · C11H15Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5153-40-2
- Molecular Formula
- C11H15Br
- Molecular Mass
- 227.14 g/mol
Identifiers
CAS Registry Number
5153-40-2
SMILES
Cc1c(C)c(C)c(Br)c(C)c1C
InChI Key
XPDQRULPGCFCLX-UHFFFAOYSA-N
InChI
InChI=1S/C11H15Br/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3
Names and Synonyms
- 1-Bromo-2,3,4,5,6-Pentamethylbenzene Systematic Name
- Benzene, 1-bromo-2,3,4,5,6-pentamethyl- Synonym
- Benzene, bromopentamethyl- Synonym
- 1-Bromo-2,3,4,5,6-pentamethylbenzene Synonym
- Bromopentamethylbenzene Synonym
- 2,3,4,5,6-Pentamethylbromobenzene Synonym
- NSC 340 Synonym
- Pentamethylbromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.14 g/mol | CAS Common Chemistry |
| 227.14499999999998 g/mol | RDKit | |
| 227.145 g/mol | RDKit | |
| Canonical SMILES | BrC=1C(=C(C(=C(C1C)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H15Br/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPDQRULPGCFCLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-2,3,4,5,6-pentamethylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9912000000000036 | RDKit |
| 3.9912 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 57.82700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 226.03571258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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40
20
0 ppm
| 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 = 227.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15Br.
