4-(4-fluorophenoxy)benzoic acid

• ChemBase ID: 139816
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: c1cc(ccc1C(=O)O)Oc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H9FO3/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h1-8H,(H,15,16)
• InChIKey: YYKALFXKRWCSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-fluorophenoxy)benzoic acid
• Synonyms: 4-(4-Fluorophenoxy)benzoic acid; 4-(4-fluorophenoxy)benzoic acid; 4-(4-氟苯氧基)苯甲酸

Database IDs

• CAS Number: 129623-61-6
• MDL Number: MFCD01631892
• PubChem SID: 162234064; 24884428
• PubChem CID: 5005163

CALCULATED PROPERTIES

• Acid pKa: 4.2989025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0482473
• LogD (pH = 7.4): 0.31002548
• Log P: 3.2738178
• Molar Refractivity: 59.7714 cm^3
• Polarizability: 22.671816 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C; 171-175 °C
• Hydrophobicity(logP): 4.126

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H400
• GHS Precautionary statements: P273-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H4OC6H4CO2H

DETAILS

Sigma Aldrich - 659487

Packaging
1, 5 g in glass bottle