3-phenoxyphenol

• ChemBase ID: 83323
• Molecular Formular: C12H10O2
• Molecular Mass: 186.2066
• Monoisotopic Mass: 186.06807956
• SMILES: O(c1cc(ccc1)O)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C12H10O2/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9,13H
• InChIKey: HBUCPZGYBSEEHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxyphenol
• IUPAC Traditional name: 3-phenoxyphenol
• Synonyms: 3-Phenoxyphenol; 3-Hydroxydiphenyl ether; 3-Hydroxyphenyl phenyl ether; 3-Phenoxyphenol; M-PHENOXYPHENOL; 3-苯氧基苯酚

Database IDs

• CAS Number: 713-68-8
• EC Number: 211-930-3
• MDL Number: MFCD00003543
• PubChem SID: 162070442; 24856184
• PubChem CID: 12842

CALCULATED PROPERTIES

• Acid pKa: 9.098406
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.169859
• LogD (pH = 7.4): 3.1614103
• Log P: 3.1699677
• Molar Refractivity: 54.2797 cm^3
• Polarizability: 21.269468 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 42°C; 41-42 °C(lit.); 41-42°C
• Boiling Point: 174-176°C/7mm; 185 °C/12 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.159; 1.159 g/mL at 25 °C(lit.)
• Refractive Index: 1.601; n20/D 1.601(lit.)
• Hydrophobicity(logP): 3.573

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: SM7700000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 23-26-36/37; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5OC6H4OH

DETAILS

MP Biomedicals - 05205001

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 269980

Packaging
5 g in glass bottle