5-methyl-2,1,3-benzoxadiazole

• ChemBase ID: 87707
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: o1nc2c(n1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)non2
• InChI: InChI=1S/C7H6N2O/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3
• InChIKey: RRZFDFYIDRCBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,1,3-benzoxadiazole
• IUPAC Traditional name: 5-methyl-2,1,3-benzoxadiazole
• Synonyms: 5-Methylbenzofurazan; 5-Methyl-2,1,3-benzoxadiazole

Database IDs

• CAS Number: 20304-86-3
• MDL Number: MFCD00068073
• PubChem SID: 162074747
• PubChem CID: 519763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.83669
• LogD (pH = 7.4): 1.83669
• Log P: 1.83669
• Molar Refractivity: 37.176 cm^3
• Polarizability: 14.730341 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon

Product Information

• Purity: 97%