1,3-benzoxazol-6-ol

• ChemBase ID: 245902
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: n1coc2c1ccc(c2)O
• Canonical SMILES: Oc1ccc2c(c1)ocn2
• InChI: InChI=1S/C7H5NO2/c9-5-1-2-6-7(3-5)10-4-8-6/h1-4,9H
• InChIKey: SAHAKBXWZLDNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-6-ol
• IUPAC Traditional name: 1,3-benzoxazol-6-ol
• Synonyms: 1,3-benzoxazol-6-ol

Database IDs

• MDL Number: MFCD18450414
• PubChem SID: 164301812
• PubChem CID: 11693915

CALCULATED PROPERTIES

• Acid pKa: 8.929581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0161362
• LogD (pH = 7.4): 1.0037447
• Log P: 1.0163001
• Molar Refractivity: 34.704 cm^3
• Polarizability: 14.422912 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.464

Product Information

• Purity: 95%