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

• ChemBase ID: 145199
• Molecular Formular: C8H9BrO2
• Molecular Mass: 217.05986
• Monoisotopic Mass: 215.97859153
• SMILES: c1cc(ccc1OCCO)Br
• Canonical SMILES: OCCOc1ccc(cc1)Br
• InChI: InChI=1S/C8H9BrO2/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4,10H,5-6H2
• InChIKey: QYIOGYCRGNHDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-bromophenoxy)ethanol
• Synonyms: 2-(4-Bromophenoxy)ethanol; 2-(4-bromophenoxy)ethan-1-ol; 2-(4-溴苯氧基)乙醇

Database IDs

• CAS Number: 34743-88-9
• EC Number: 252-181-2
• MDL Number: MFCD00002860
• PubChem SID: 162239409; 24851877
• PubChem CID: 99168

CALCULATED PROPERTIES

• Acid pKa: 15.102173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8942251
• LogD (pH = 7.4): 1.8942251
• Log P: 1.8942251
• Molar Refractivity: 46.4363 cm^3
• Polarizability: 18.163343 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C; 53-55 °C(lit.)
• Boiling Point: 184 °C/20 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.191

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Linear Formula: BrC6H4OCH2CH2OH

DETAILS

Sigma Aldrich - 198765

Packaging
5 g in glass bottle