4-(4-methylphenoxy)benzoic acid

• ChemBase ID: 76152
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O=C(c1ccc(cc1)Oc1ccc(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H12O3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3,(H,15,16)
• InChIKey: DCDYPMNXCDXNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-methylphenoxy)benzoic acid
• Synonyms: 4-(4-methylphenoxy)benzoic acid; 4-(p-Tolyloxy)benzoic acid; 4-(4-Methylphenoxy)benzoic acid; 4-(对甲苯氧基)苯甲酸; 4-(4-甲苯氧基)苯甲酸

Database IDs

• CAS Number: 21120-65-0
• MDL Number: MFCD01631893
• PubChem SID: 24884431; 162041067
• PubChem CID: 291994

CALCULATED PROPERTIES

• Acid pKa: 4.2989135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.418977
• LogD (pH = 7.4): 0.6807529
• Log P: 3.6445372
• Molar Refractivity: 64.5962 cm^3
• Polarizability: 24.739038 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C

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: 97%
• Linear Formula: H3CC6H4OC6H4CO2H

DETAILS

Sigma Aldrich - 659517

Packaging
1, 5 g in glass bottle