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Molecule
Bromobenzene-D5
CAS: 4165-57-5 · C6H5Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4165-57-5
- Molecular Formula
- C6H5Br
- Molecular Mass
- 162.04 g/mol
Identifiers
CAS Registry Number
4165-57-5
SMILES
[2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H]
InChI Key
QARVLSVVCXYDNA-RALIUCGRSA-N
InChI
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
Names and Synonyms
- Bromobenzene-D5 Common Name
- Benzene-1,2,3,4,5-d5, 6-bromo- Synonym
- Bromobenzene-d5 Synonym
- Bromopentadeuteriobenzene Synonym
- Perdeuteriobromobenzene Synonym
- Pentadeuterophenyl bromide Synonym
- Bromopentadeuterobenzene Synonym
- d5-Bromobenzene Synonym
- 1-Bromobenzene-2,3,4,5,6-d5 Synonym
- Benzene-d5, bromo- Synonym
- 6-Bromobenzene-1,2,3,4,5-d5 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.04 g/mol | CAS Common Chemistry |
| 162.04050888999996 g/mol | RDKit | |
| 160.98884599 g/mol | RDKit | |
| 162.0405 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D | CAS Common Chemistry |
| InChI Key | InChIKey=QARVLSVVCXYDNA-RALIUCGRSA-N | CAS Common Chemistry |
| Name | Bromobenzene-d5 | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.4491000000000005 | RDKit |
| 2.4491 | RDKit | |
| Molar Refractivity | 34.142 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.01 g/mol | chempirical lib |
| Boiling Point | 88-89 °C @ 100 Torr | CAS Common Chemistry |
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 |
|---|
200 ppm
180
160
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100
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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 = 162.04 g/mol. Edit any field — others recompute live.
