2-(2-bromophenyl)ethan-1-ol

• ChemBase ID: 146002
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1ccc(c(c1)CCO)Br
• Canonical SMILES: OCCc1ccccc1Br
• InChI: InChI=1S/C8H9BrO/c9-8-4-2-1-3-7(8)5-6-10/h1-4,10H,5-6H2
• InChIKey: ADLOWZRDUHSVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-bromophenyl)ethanol
• Synonyms: 2-(2-Hydroxyethyl)bromobenzene; 2-Bromobenzeneethanol; 2-Bromophenethyl Alcohol; o-Bromophenethyl Alcohol; o-Bromophenylethyl Alcohol; 2-(2-Bromophenyl)ethanol; 2-Bromophenethyl alcohol; 2-溴苯乙醇

Database IDs

• CAS Number: 1074-16-4
• MDL Number: MFCD00093566
• PubChem SID: 162240202; 24864604
• PubChem CID: 2734089

CALCULATED PROPERTIES

• Acid pKa: 15.815877
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.26331
• LogD (pH = 7.4): 2.26331
• Log P: 2.26331
• Molar Refractivity: 45.2517 cm^3
• Polarizability: 17.341547 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97 °C/0.7 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.483 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.577(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 99%
• Linear Formula: BrC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 394548

Packaging
5 g in glass bottle

Toronto Research Chemicals - B686535

A brominated phenethanol derivative used as a building block in the preparation or bicyclic and tricyclic heterocycles.

REFERENCES

• Lemen, G. et al.: Org. Lett., 13, 3218 (2011)
• Allin, S. et al.: Tetrahedron, 61, 2689 (2011)