4-(4-bromophenyl)phenol

• ChemBase ID: 91360
• Molecular Formular: C12H9BrO
• Molecular Mass: 249.10326
• Monoisotopic Mass: 247.98367691
• SMILES: Brc1ccc(cc1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1ccc(cc1)Br
• InChI: InChI=1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
• InChIKey: ARUBXNBYMCVENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)phenol
• IUPAC Traditional name: 4-(4-bromophenyl)phenol
• Synonyms: 4'-Bromo-(1,1'-biphenyl)-4-ol; 4-(4-Bromophenyl)phenol; 4-Bromo-4'-hydroxybiphenyl; 4′-Bromo-(1,1′-biphenyl)-4-ol; 4-Bromo-4'-hydroxybiphenyl; 4'-Bromo-[1,1'-biphenyl]-4-ol; 4-溴-4'-羟基联苯

Database IDs

• CAS Number: 29558-77-8
• MDL Number: MFCD00059076
• PubChem SID: 162078059; 24863098
• PubChem CID: 95093

CALCULATED PROPERTIES

• Acid pKa: 9.887473
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.085641
• LogD (pH = 7.4): 4.0842557
• Log P: 4.0856586
• Molar Refractivity: 60.7979 cm^3
• Polarizability: 24.52576 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-168°C; 164-166 °C(lit.); 164-166°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: BrC6H4C6H4OH

DETAILS

Sigma Aldrich - 371297

Packaging
25 g in poly bottle
5 g in glass bottle