4-phenoxyphenol

• ChemBase ID: 74234
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: Oc1ccc(cc1)Oc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H
• InChIKey: ZSBDGXGICLIJGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenoxyphenol
• IUPAC Traditional name: 4-phenoxyphenol
• Synonyms: 4-Hydroxydiphenyl ether; 4-Phenoxyphenol; Hydroquinone monophenyl ether; 4-Phenoxyphenol; 4-羟基二苯醚; 4-苯氧基苯酚

Database IDs

• CAS Number: 831-82-3
• EC Number: 212-611-1
• MDL Number: MFCD00002331
• Beilstein Number: 2047182
• PubChem SID: 24887228; 24853827; 162039153
• PubChem CID: 13254

CALCULATED PROPERTIES

• Acid pKa: 9.69614
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1699402
• LogD (pH = 7.4): 3.1677895
• Log P: 3.1699677
• Molar Refractivity: 54.2797 cm^3
• Polarizability: 21.268589 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: toluene: soluble0.1 g/mL, clear
• Apperance: colorless to light brown
• Melting Point: 80-84 °C; 80-84 °C(lit.); 83-85°C; 83-86°C
• Boiling Point: 177-180°C/9mm
• Flash Point: 170 °C; 170°C(338°F); 338 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 95%; 95+%; 99%
• Grade: purum
• Linear Formula: C6H5OC6H4OH

DETAILS

Sigma Aldrich - 230669

Packaging
25 g in poly bottle
5 g in glass bottle