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Bromobenzene-D5
CAS: 4165-57-5 | C6H5Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4165-57-5
Molecular Formula:
C6H5Br
Molecular Mass:
162.04 g/mol
Names and Synonyms:
Bromobenzene-D5
Benzene-1,2,3,4,5-d5, 6-bromo-
Bromobenzene-d5
Bromopentadeuteriobenzene
Perdeuteriobromobenzene
Pentadeuterophenyl bromide
Bromopentadeuterobenzene
d5-Bromobenzene
1-Bromobenzene-2,3,4,5,6-d5
Benzene-d5, bromo-
6-Bromobenzene-1,2,3,4,5-d5
Identifiers:
SMILES:
[2H]c1c([2H])c([2H])c(Br)c([2H])c1[2H]
InChI:
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
Key Properties
Boiling Point
88-89 °C @ Press: 100 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
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 | |
| Boiling Point | 88-89 °C @ Press: 100 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 34.142 | RDKit |
