[4-(tert-butoxy)phenyl]methanol

• ChemBase ID: 815865
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C(O)c1ccc(cc1)OC(C)(C)C
• Canonical SMILES: OCc1ccc(cc1)OC(C)(C)C
• InChI: InChI=1S/C11H16O2/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3
• InChIKey: HXCIWXCKKJLNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butoxy)phenyl]methanol
• IUPAC Traditional name: [4-(tert-butoxy)phenyl]methanol
• Synonyms: (4-TERT-BUTOXY-PHENYL)-METHANOL

Database IDs

• CAS Number: 51503-08-3

CALCULATED PROPERTIES

• Acid pKa: 15.019315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1021845
• LogD (pH = 7.4): 2.1021845
• Log P: 2.1021845
• Molar Refractivity: 53.1427 cm^3
• Polarizability: 20.826508 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%