4-bromophenol

• ChemBase ID: 74839
• Molecular Formular: C6H5BrO
• Molecular Mass: 173.0073
• Monoisotopic Mass: 171.95237678
• SMILES: Brc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Br
• InChI: InChI=1S/C6H5BrO/c7-5-1-3-6(8)4-2-5/h1-4,8H
• InChIKey: GZFGOTFRPZRKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromophenol
• IUPAC Traditional name: 4-bromophenol
• Synonyms: 1-Bromo-4-hydroxybenzene; 4-Bromophenol 98%; 4-Bromophenol; 4-Bromophenol; 4-Bromophenol; p-Bromohydroxybenzene; p-Bromophenic acid; p-BROMOPHENOL; 4-溴苯酚

Database IDs

• CAS Number: 106-41-2
• EC Number: 203-394-4
• MDL Number: MFCD00002313
• Beilstein Number: 1680024
• Merck Index: 141428
• PubChem SID: 162039757; 24867834; 24892008
• PubChem CID: 7808

CALCULATED PROPERTIES

• Acid pKa: 9.091222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4383225
• LogD (pH = 7.4): 2.4297318
• Log P: 2.4384332
• Molar Refractivity: 35.6617 cm^3
• Polarizability: 13.781089 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64 °C(lit.); 61-65 °C; 62-66°C; 64-68°C; 65-68°C
• Boiling Point: 235-236 °C(lit.); 235-236°C; 235-238°C
• Flash Point: >110°C(230°F)
• Density: 1.840

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: SJ7960000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 21/22-36/37/38; 22-36/37/38; R:22-36/37/38-43
• Safety Statements: 26; 26-36/37; S:24-26-37/39-46
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ALOX12(239), ALOX15(246)

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: BrC6H4OH

DETAILS

MP Biomedicals - 02154890

Crystalline

Sigma Aldrich - B75808

Packaging
100, 500 g in poly bottle
5 g in glass bottle