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Molecule
Bromobenzene
CAS: 108-86-1 · C6H5Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-86-1
- Molecular Formula
- C6H5Br
- Molecular Mass
- 157.01 g/mol
Identifiers
CAS Registry Number
108-86-1
SMILES
Brc1ccccc1
InChI Key
QARVLSVVCXYDNA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
Names and Synonyms
- Bromobenzene Synonym
- Benzene, bromo- Synonym
- Bromobenzene Synonym
- Monobromobenzene Synonym
- Phenyl bromide Synonym
- NSC 6529 Synonym
- 1-Bromobenzene Synonym
- Bromobenzol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.01 g/mol | CAS Common Chemistry |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromobenzene | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30.7 °C | CAS Common Chemistry |
| Name | Bromobenzene | 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 | 155.95746226 g/mol | RDKit |
| Boiling Point | 156.2 °C @ 760 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
140
120
100
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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 = 157.01 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
