2-methyl-1,3-benzoxazol-6-ol

• ChemBase ID: 289806
• Molecular Formular: C8H7NO2
• Molecular Mass: 149.14668
• Monoisotopic Mass: 149.04767847
• SMILES: Oc1ccc2nc(C)oc2c1
• Canonical SMILES: Oc1ccc2c(c1)oc(n2)C
• InChI: InChI=1S/C8H7NO2/c1-5-9-7-3-2-6(10)4-8(7)11-5/h2-4,10H,1H3
• InChIKey: RZKJWYDRDBVDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzoxazol-6-ol
• IUPAC Traditional name: 2-methyl-1,3-benzoxazol-6-ol
• Synonyms: 2-Methylbenzo[d]oxazol-6-ol; 2-methyl-1,3-benzoxazol-6-ol; 6-hydroxy-2-methylbenzoxazole

Database IDs

• CAS Number: 5078-07-9; 1160932
• MDL Number: MFCD00464862
• PubChem SID: 180675337
• PubChem CID: 676504

CALCULATED PROPERTIES

• Acid pKa: 8.946239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.139187
• LogD (pH = 7.4): 1.1272749
• Log P: 1.1393648
• Molar Refractivity: 39.1447 cm^3
• Polarizability: 16.185312 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%