4-(4-methoxyphenoxy)benzoic acid

• ChemBase ID: 139837
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: COc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O4/c1-17-11-6-8-13(9-7-11)18-12-4-2-10(3-5-12)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: COMKNVCMWUGEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-methoxyphenoxy)benzoic acid
• Synonyms: 4-(4-Methoxyphenoxy)benzoic acid; 4-(4-methoxyphenoxy)benzoic acid; 4-(4-甲氧基苯氧基)苯甲酸

Database IDs

• CAS Number: 3525-22-2
• MDL Number: MFCD02272298
• PubChem SID: 24884426; 162234085
• PubChem CID: 5120819

CALCULATED PROPERTIES

• Acid pKa: 4.29897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7479374
• LogD (pH = 7.4): 0.009701577
• Log P: 2.9734447
• Molar Refractivity: 66.0182 cm^3
• Polarizability: 25.500479 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-183 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H400
• GHS Precautionary statements: P273-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H3COC6H4OC6H4CO2H

DETAILS

Sigma Aldrich - 659460

Packaging
1, 5 g in glass bottle