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Molecule
1-(3-Bromophenyl)Ethanol
CAS: 52780-14-0 · C8H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52780-14-0
- Molecular Formula
- C8H9BrO
- Molecular Mass
- 201.06 g/mol
Identifiers
CAS Registry Number
52780-14-0
SMILES
CC(O)c1cccc(Br)c1
InChI Key
ULMJQMDYAOJNCC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
Names and Synonyms
- 1-(3-Bromophenyl)Ethanol Synonym
- Benzenemethanol, 3-bromo-α-methyl- Synonym
- Benzyl alcohol, m-bromo-α-methyl- Synonym
- 3-Bromo-α-methylbenzenemethanol Synonym
- 1-(3-Bromophenyl)ethanol Synonym
- 3-Bromophenylmethylcarbinol Synonym
- NSC 143363 Synonym
- m-Bromo-α-methylbenzyl alcohol Synonym
- 1-(3-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 | 1.47 g/cm³ | CAS Common Chemistry |
| 1.4697 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=CC(=C1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ULMJQMDYAOJNCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(3-Bromophenyl)ethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.5024000000000006 | RDKit |
| 2.5024 | RDKit | |
| 2.52 | chempirical lib | |
| Molar Refractivity | 44.77580000000002 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 | 136-140 °C @ 20 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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140
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20
0 ppm
| 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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MW = 201.06 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BrO.
