2-methyl-5-(2-phenylethyl)benzene-1,3-diol

• ChemBase ID: 305800
• Molecular Formular: C15H16O2
• Molecular Mass: 228.28634
• Monoisotopic Mass: 228.11502975
• SMILES: c1(c(c(cc(c1)CCc1ccccc1)O)C)O
• Canonical SMILES: Oc1cc(CCc2ccccc2)cc(c1C)O
• InChI: InChI=1S/C15H16O2/c1-11-14(16)9-13(10-15(11)17)8-7-12-5-3-2-4-6-12/h2-6,9-10,16-17H,7-8H2,1H3
• InChIKey: ZGLHZPWZOCCDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(2-phenylethyl)benzene-1,3-diol
• IUPAC Traditional name: 2-methyl-5-(2-phenylethyl)benzene-1,3-diol
• Synonyms: Stilbostemin B

Database IDs

• CAS Number: 162411-67-8

CALCULATED PROPERTIES

• Acid pKa: 9.748662
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.415875
• LogD (pH = 7.4): 4.413968
• Log P: 4.4158993
• Molar Refractivity: 69.3992 cm^3
• Polarizability: 26.437996 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder