4-(4-fluorophenoxy)phenol

• ChemBase ID: 141491
• Molecular Formular: C12H9FO2
• Molecular Mass: 204.1970632
• Monoisotopic Mass: 204.05865775
• SMILES: c1cc(ccc1O)Oc1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C12H9FO2/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8,14H
• InChIKey: KIVFDFJTCRMULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)phenol
• IUPAC Traditional name: 4-(4-fluorophenoxy)phenol
• Synonyms: 4-(4-Fluorophenoxy)phenol; 4-(4-fluorophenoxy)phenol; 4-(4-氟苯氧基)苯酚

Database IDs

• CAS Number: 1524-19-2
• MDL Number: MFCD00792448
• PubChem SID: 162235725
• PubChem CID: 12940624

CALCULATED PROPERTIES

• Acid pKa: 9.697389
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.312642
• LogD (pH = 7.4): 3.3104978
• Log P: 3.3126695
• Molar Refractivity: 54.4961 cm^3
• Polarizability: 20.916594 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °C
• Hydrophobicity(logP): 3.716

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-51/53
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H9FO2

DETAILS

Sigma Aldrich - 695378

Packaging
5, 25 g in glass bottle