1,3-benzoxazol-2-ol

• ChemBase ID: 71365
• Molecular Formular: C7H5NO2
• Molecular Mass: 135.1201
• Monoisotopic Mass: 135.03202841
• SMILES: o1c(nc2c1cccc2)O
• Canonical SMILES: Oc1nc2c(o1)cccc2
• InChI: InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
• InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-2-ol
• IUPAC Traditional name: 1,3-benzoxazol-2-ol
• Synonyms: 1,3-Benzoxazol-2-ol; 2-Benzoxazolinone; 2-hydroxybenzoxazole

Database IDs

• CAS Number: 59-49-4
• MDL Number: MFCD00005716; MFCD19300814
• PubChem SID: 162036955
• PubChem CID: 6043

CALCULATED PROPERTIES

• Acid pKa: 7.0218425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6877955
• LogD (pH = 7.4): 1.1794003
• Log P: 1.7005501
• Molar Refractivity: 34.1773 cm^3
• Polarizability: 14.432248 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-142°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%; 98%