4-(2-hydroxypropan-2-yl)phenol

• ChemBase ID: 245648
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: C(c1ccc(cc1)O)(O)(C)C
• Canonical SMILES: Oc1ccc(cc1)C(O)(C)C
• InChI: InChI=1S/C9H12O2/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,10-11H,1-2H3
• InChIKey: PMZXHWXCHFTBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxypropan-2-yl)phenol
• IUPAC Traditional name: 4-(2-hydroxypropan-2-yl)phenol
• Synonyms: 4-(2-hydroxypropan-2-yl)phenol

Database IDs

• MDL Number: MFCD18761954
• PubChem SID: 164301558
• PubChem CID: 11116238

CALCULATED PROPERTIES

• Acid pKa: 9.469557
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5994362
• LogD (pH = 7.4): 1.5958195
• Log P: 1.5994824
• Molar Refractivity: 43.9118 cm^3
• Polarizability: 17.067122 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%