1-(1,3-benzoxazol-2-yl)ethan-1-ol

• ChemBase ID: 260795
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: n1c(oc2c1cccc2)C(O)C
• Canonical SMILES: CC(c1nc2c(o1)cccc2)O
• InChI: InChI=1S/C9H9NO2/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-6,11H,1H3
• InChIKey: VWZPVYDIHHKSEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00224019
• PubChem SID: 164316705
• PubChem CID: 14576090

CALCULATED PROPERTIES

• Acid pKa: 13.061527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1944461
• LogD (pH = 7.4): 1.1944454
• Log P: 1.1944463
• Molar Refractivity: 43.3599 cm^3
• Polarizability: 18.12305 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%