4-(4-methylphenoxy)phenol

• ChemBase ID: 253697
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: O(c1ccc(cc1)C)c1ccc(cc1)O
• Canonical SMILES: Cc1ccc(cc1)Oc1ccc(cc1)O
• InChI: InChI=1S/C13H12O2/c1-10-2-6-12(7-3-10)15-13-8-4-11(14)5-9-13/h2-9,14H,1H3
• InChIKey: SDGFJYRTWKBZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenoxy)phenol
• IUPAC Traditional name: 4-(4-methylphenoxy)phenol
• Synonyms: 4-(4-methylphenoxy)phenol

Database IDs

• CAS Number: 35094-91-8
• MDL Number: MFCD08446909
• PubChem SID: 164309607
• PubChem CID: 641440

CALCULATED PROPERTIES

• Acid pKa: 9.697479
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6833618
• LogD (pH = 7.4): 3.6812177
• Log P: 3.683389
• Molar Refractivity: 59.3209 cm^3
• Polarizability: 23.034206 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%