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Molecule
Hexakis(Bromomethyl)Benzene
CAS: 3095-73-6 · C12H12Br6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3095-73-6
- Molecular Formula
- C12H12Br6
- Molecular Mass
- 635.65 g/mol
Identifiers
CAS Registry Number
3095-73-6
SMILES
BrCc1c(CBr)c(CBr)c(CBr)c(CBr)c1CBr
InChI Key
XJOUCILNLRXRTF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12Br6/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15/h1-6H2
Names and Synonyms
- Hexakis(Bromomethyl)Benzene Synonym
- Benzene, 1,2,3,4,5,6-hexakis(bromomethyl)- Synonym
- Benzene, hexakis(bromomethyl)- Synonym
- 1,2,3,4,5,6-Hexakis(bromomethyl)benzene Synonym
- Hexakis(bromomethyl)benzene Synonym
- NSC 28057 Synonym
- 1,2,3,4,5,6-Hexa(bromomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 635.65 g/mol | CAS Common Chemistry |
| 635.6519999999999 g/mol | RDKit | |
| 635.652 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C(=C(C(=C(C1CBr)CBr)CBr)CBr)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C12H12Br6/c13-1-7-8(2-14)10(4-16)12(6-18)11(5-17)9(7)3-15/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XJOUCILNLRXRTF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 297 °C | CAS Common Chemistry |
| Name | Hexakis(bromomethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.056000000000004 | RDKit |
| 7.056 | RDKit | |
| Molar Refractivity | 102.22800000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 629.6039229840001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 635.65 g/mol. Edit any field — others recompute live.
