2-(1-hydroxy-2-phenylethyl)phenol

• ChemBase ID: 65850
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: c1ccc(c(c1)C(Cc1ccccc1)O)O
• Canonical SMILES: OC(c1ccccc1O)Cc1ccccc1
• InChI: InChI=1S/C14H14O2/c15-13-9-5-4-8-12(13)14(16)10-11-6-2-1-3-7-11/h1-9,14-16H,10H2
• InChIKey: OQOCSCWMMZVDHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-hydroxy-2-phenylethyl)phenol
• IUPAC Traditional name: 2-(1-hydroxy-2-phenylethyl)phenol
• Synonyms: 2-(1-Hydroxy-2-phenylethyl)phenol

Database IDs

• CAS Number: 40473-60-7
• MDL Number: MFCD21648249
• PubChem SID: 162031589
• PubChem CID: 13485870

CALCULATED PROPERTIES

• Acid pKa: 9.88742
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9752145
• LogD (pH = 7.4): 2.9738295
• Log P: 2.9752321
• Molar Refractivity: 63.8926 cm^3
• Polarizability: 24.75786 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%