3-(2-hydroxypropan-2-yl)phenol

• ChemBase ID: 294351
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Oc1cccc(C(C)(O)C)c1
• Canonical SMILES: Oc1cccc(c1)C(O)(C)C
• InChI: InChI=1S/C9H12O2/c1-9(2,11)7-4-3-5-8(10)6-7/h3-6,10-11H,1-2H3
• InChIKey: KNCICOZTHWGRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxypropan-2-yl)phenol
• IUPAC Traditional name: 3-(2-hydroxypropan-2-yl)phenol
• Synonyms: 3-(2-Hydroxypropan-2-yl)phenol

Database IDs

• CAS Number: 7765-97-1
• MDL Number: MFCD07437957
• PubChem SID: 180679882
• PubChem CID: 458142

CALCULATED PROPERTIES

• Acid pKa: 9.356267
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5994223
• LogD (pH = 7.4): 1.5947342
• Log P: 1.5994824
• Molar Refractivity: 43.9118 cm^3
• Polarizability: 17.067165 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%