4-(4-chlorophenoxy)phenol

• ChemBase ID: 69180
• Molecular Formular: C12H9ClO2
• Molecular Mass: 220.65166
• Monoisotopic Mass: 220.02910721
• SMILES: O(c1ccc(cc1)O)c1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C12H9ClO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H
• InChIKey: XQMRZWSYBUCVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)phenol
• IUPAC Traditional name: 4-(4-chlorophenoxy)phenol
• Synonyms: 4-Hydroxy-4'-chloro-diphenylether; 4-(4-Chlorophenoxy)phenol; 4-(4-氯苯氧基)苯酚

Database IDs

• CAS Number: 21567-18-0
• MDL Number: MFCD00125839
• PubChem SID: 162034909
• PubChem CID: 12346120

CALCULATED PROPERTIES

• Acid pKa: 9.696152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.773985
• LogD (pH = 7.4): 3.7718341
• Log P: 3.7740123
• Molar Refractivity: 59.0845 cm^3
• Polarizability: 23.114775 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-85 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41-43
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H9ClO2

DETAILS

Sigma Aldrich - 695343

Packaging
5, 25 g in glass bottle