3-(2-hydroxyethyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 271863
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: c1(=O)n(c2c(o1)cccc2)CCO
• Canonical SMILES: OCCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H9NO3/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,11H,5-6H2
• InChIKey: LRLBEYAFJPUHME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-(2-hydroxyethyl)-2,3-dihydro-1,3-benzoxazol-2-one

Database IDs

• MDL Number: MFCD00995481
• PubChem SID: 164327773
• PubChem CID: 33587

CALCULATED PROPERTIES

• Acid pKa: 15.555266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5055907
• LogD (pH = 7.4): 0.5055907
• Log P: 0.5055907
• Molar Refractivity: 45.6724 cm^3
• Polarizability: 17.647467 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.486

Product Information

• Purity: 95%