2,1,3-benzoxadiazol-4-ylmethanol

• ChemBase ID: 101095
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c12c(non1)cccc2CO
• Canonical SMILES: OCc1cccc2c1non2
• InChI: InChI=1S/C7H6N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-3,10H,4H2
• InChIKey: OKDMFOBEJCALFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-4-ylmethanol
• IUPAC Traditional name: 2,1,3-benzoxadiazol-4-ylmethanol
• Synonyms: 2,1,3-benzoxadiazol-4-ylmethanol

Database IDs

• CAS Number: 175609-19-5
• MDL Number: MFCD04115376
• PubChem SID: 162087088
• PubChem CID: 2795215

CALCULATED PROPERTIES

• Acid pKa: 14.858283
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55591875
• LogD (pH = 7.4): 0.5559187
• Log P: 0.55591875
• Molar Refractivity: 38.9507 cm^3
• Polarizability: 15.431519 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%