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Molecule
2-(4-Bromophenyl)Ethanol
CAS: 4654-39-1 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4654-39-1
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
4654-39-1
SMILES
OCCc1ccc(Br)cc1
InChI Key
PMOSJSPFNDUAFY-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
Names and Synonyms
- 2-(4-Bromophenyl)Ethanol Systematic Name
- Benzeneethanol, 4-bromo- Synonym
- Phenethyl alcohol, p-bromo- Synonym
- 4-Bromobenzeneethanol Synonym
- 2-(4-Bromophenyl)ethanol Synonym
- 4-Bromophenethyl alcohol Synonym
- p-Bromophenethyl alcohol Synonym
- 2-(p-Bromophenyl)ethanol Synonym
- 4-(2-Hydroxyethyl)-1-bromobenzene Synonym
- 4-Bromophenethanol Synonym
- 2-(4-Bromophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.06 g/mol | CAS Common Chemistry |
| 201.063 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.4845 g/cm3 @ 16.5 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=C(C=C1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PMOSJSPFNDUAFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36-38 °C | CAS Common Chemistry |
| Name | 2-(4-Bromophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9838999999999998 | RDKit |
| 1.9839 | RDKit | |
| Molar Refractivity | 44.931800000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 199.983677008 g/mol | RDKit |
| Boiling Point | 144.5-145 °C @ 15 Torr | CAS Common Chemistry |
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 |
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200 ppm
180
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20
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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.
External Resources
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Quick conversion
MW = 201.06 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
