2-{4-[(2H3)oxiran-2-yl(2H2)methoxy]phenyl}ethan-1-ol

• ChemBase ID: 175975
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: c1cc(ccc1OCC1CO1)CCO
• Canonical SMILES: OCCc1ccc(cc1)OCC1CO1
• InChI: InChI=1S/C11H14O3/c12-6-5-9-1-3-10(4-2-9)13-7-11-8-14-11/h1-4,11-12H,5-8H2
• InChIKey: XGTFFRCLROZLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(^2H₃)oxiran-2-yl(^2H₂)methoxy]phenyl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(^2H₃)oxiran-2-yl(^2H₂)methoxy]phenyl}ethanol
• Synonyms: 4-(Oxiranylmethoxy-d5)benzeneethanol; 4-(2-Oxiranylmethoxy-d5)benzeneethanol

Database IDs

• PubChem SID: 164231885
• PubChem CID: 46782636

CALCULATED PROPERTIES

• Acid pKa: 15.906775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1781526
• LogD (pH = 7.4): 1.1781526
• Log P: 1.1781526
• Molar Refractivity: 52.8368 cm^3
• Polarizability: 20.72065 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: White Solid