4-(4-methylphenyl)phenol

• ChemBase ID: 79950
• Molecular Formular: C13H12O
• Molecular Mass: 184.23378
• Monoisotopic Mass: 184.088815
• SMILES: Oc1ccc(cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(cc1)O
• InChI: InChI=1S/C13H12O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12/h2-9,14H,1H3
• InChIKey: DDZACMDGXVXOOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)phenol
• IUPAC Traditional name: 4-(4-methylphenyl)phenol
• Synonyms: 4-(p-Tolyl)phenol; 4-Hydroxy-4'-methylbiphenyl; 4'-methyl-1,1'-biphenyl-4-ol

Database IDs

• CAS Number: 26191-64-0
• MDL Number: MFCD00218802
• PubChem SID: 162044713
• PubChem CID: 1382789

CALCULATED PROPERTIES

• Acid pKa: 9.918886
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8303108
• LogD (pH = 7.4): 3.829022
• Log P: 3.8303273
• Molar Refractivity: 58.2163 cm^3
• Polarizability: 23.772263 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 3.862

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%