2-(4-bromophenyl)ethan-1-ol

• ChemBase ID: 68788
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: C(Cc1ccc(cc1)Br)O
• Canonical SMILES: OCCc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
• InChIKey: PMOSJSPFNDUAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-bromophenyl)ethanol
• Synonyms: 2-(4-bromophenyl)ethan-1-ol; 2-(4-Bromophenyl)ethan-1-ol; 4-Bromophenethyl alcohol; 2-(4-Bromophenyl)ethanol; 2-(4-Bromophenyl)ethanol; 2-(4-Bromophenyl)ethanol; 4-Bromophenethyl alcohol; 4-Bromophenethyl alcohol; 4-(2-Hydroxyethyl)bromobenzene; 2-(4-溴苯基)乙醇; 2-(4-溴苯基)乙醇; 4-溴苯乙醇

Database IDs

• CAS Number: 4654-39-1
• EC Number: 225-093-7
• MDL Number: MFCD00002897
• Beilstein Number: 2079929
• PubChem SID: 24850873; 24851052; 162034518
• PubChem CID: 72851

CALCULATED PROPERTIES

• Acid pKa: 15.875427
• 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: 17.34015 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C/1mm; 106-108°C/1mm; 138 °C/9 mmHg(lit.)
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.436; 1.436 g/mL at 25 °C(lit.)
• Refractive Index: 1.5730; n20/D 1.573(lit.); n20/D 1.574
• Hydrophobicity(logP): 2.196

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 98%; 99%
• Grade: purum
• Linear Formula: BrC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 183431

Packaging
1, 10 g in glass bottle