3-[(1S)-1-hydroxyethyl]phenol

• ChemBase ID: 271650
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(cc(O)ccc1)[C@@H](O)C
• Canonical SMILES: Oc1cccc(c1)[C@@H](O)C
• InChI: InChI=1S/C8H10O2/c1-6(9)7-3-2-4-8(10)5-7/h2-6,9-10H,1H3/t6-/m0/s1
• InChIKey: COJRWHSKVYUZHQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-1-hydroxyethyl]phenol
• IUPAC Traditional name: 3-[(1S)-1-hydroxyethyl]phenol
• Synonyms: 3-[(1S)-1-hydroxyethyl]phenol

Database IDs

• MDL Number: MFCD14705954
• PubChem SID: 164327560
• PubChem CID: 40715758

CALCULATED PROPERTIES

• Acid pKa: 9.366352
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3188471
• LogD (pH = 7.4): 1.314266
• Log P: 1.3189057
• Molar Refractivity: 39.2736 cm^3
• Polarizability: 15.225779 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.746

Product Information

• Purity: 95%