2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethan-1-ol

• ChemBase ID: 10475
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C(Cc1oc2c(n1)cccc2)(O)c1ccc(cc1)C(C)(C)C
• Canonical SMILES: OC(c1ccc(cc1)C(C)(C)C)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C19H21NO2/c1-19(2,3)14-10-8-13(9-11-14)16(21)12-18-20-15-6-4-5-7-17(15)22-18/h4-11,16,21H,12H2,1-3H3
• InChIKey: YWDAXHITZJHBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethan-1-ol
• IUPAC Traditional name: 2-(1,3-benzoxazol-2-yl)-1-(4-tert-butylphenyl)ethanol
• Synonyms: 2-Benzoxazol-2-yl-1-(4-tert-butylphenyl)ethanol

Database IDs

• CAS Number: 849021-34-7
• MDL Number: MFCD03426055
• PubChem SID: 160973782
• PubChem CID: 2761015

CALCULATED PROPERTIES

• Acid pKa: 13.987401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.191986
• LogD (pH = 7.4): 4.1919913
• Log P: 4.1919913
• Molar Refractivity: 86.5141 cm^3
• Polarizability: 34.960705 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false