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Molecule
(1-Bromoethyl)Benzene
CAS: 585-71-7 · C8H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 585-71-7
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
585-71-7
SMILES
CC(Br)c1ccccc1
InChI Key
CRRUGYDDEMGVDY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3
Names and Synonyms
- (1-Bromoethyl)Benzene Common Name
- Benzene, (1-bromoethyl)- Synonym
- (1-Bromoethyl)benzene Synonym
- α-Phenylethyl bromide Synonym
- 1-Phenylethyl bromide Synonym
- (α-Bromoethyl)benzene Synonym
- 1-Bromo-1-phenylethane Synonym
- 1-Phenyl-1-bromoethane Synonym
- α-Methylbenzyl bromide Synonym
- 1-Phenethyl bromide Synonym
- α-Phenethyl bromide Synonym
- 1-Phenylbromoethane Synonym
- (±)-(1-Bromoethyl)benzene Synonym
- (±)-1-Phenylethyl bromide Synonym
- (±)-1-Bromo-1-phenylethane Synonym
- NSC 8052 Synonym
- 1-(1-Bromoethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.06 g/mol | CAS Common Chemistry |
| 185.06400000000002 g/mol | RDKit | |
| 185.064 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.356 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | BrC(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-7(9)8-5-3-2-4-6-8/h2-7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRRUGYDDEMGVDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -65 °C | CAS Common Chemistry |
| Name | (1-Bromoethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.142500000000002 | RDKit |
| 3.1425 | RDKit | |
| Molar Refractivity | 43.78400000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.988762388 g/mol | RDKit |
| Boiling Point | 94 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 185.06 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
