1,3-benzoxazol-2-ylmethanol

• ChemBase ID: 68355
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: C(O)c1oc2c(n1)cccc2
• Canonical SMILES: OCc1nc2c(o1)cccc2
• InChI: InChI=1S/C8H7NO2/c10-5-8-9-6-3-1-2-4-7(6)11-8/h1-4,10H,5H2
• InChIKey: MFAYHDNWECITJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzoxazol-2-ylmethanol
• IUPAC Traditional name: 1,3-benzoxazol-2-ylmethanol
• Synonyms: Benzo[d]oxazol-2-ylmethanol; 1,3-benzoxazol-2-ylmethanol

Database IDs

• CAS Number: 77186-95-9
• MDL Number: MFCD07368333
• PubChem SID: 162034086
• PubChem CID: 21907137

CALCULATED PROPERTIES

• Acid pKa: 13.063547
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6256819
• LogD (pH = 7.4): 0.62568116
• Log P: 0.6256821
• Molar Refractivity: 38.866 cm^3
• Polarizability: 16.280245 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.377

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%