2-(3-bromophenyl)ethan-1-ol

• ChemBase ID: 87796
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: OCCc1cc(ccc1)Br
• Canonical SMILES: OCCc1cccc(c1)Br
• InChI: InChI=1S/C8H9BrO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6,10H,4-5H2
• InChIKey: PTTFLKHCSZSFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-bromophenyl)ethanol
• Synonyms: 2-(3-Bromophenyl)ethan-1-ol; 3-Bromophenethyl alcohol; 3-Bromophenethyl alcohol; 3-溴苯乙醇

Database IDs

• CAS Number: 28229-69-8
• MDL Number: MFCD00191857
• PubChem SID: 24864603; 162074836
• PubChem CID: 2734090

CALCULATED PROPERTIES

• Acid pKa: 15.862266
• 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: 17.340277 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-110 °C/1 mmHg(lit.); 107-110°C/1mm
• Flash Point: >113 °C; >235.4 °F
• Density: 1.478 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5732(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: BrC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 394521

Application
Starter in isochroman synthesis.1,2
Packaging
1, 5 g in glass bottle