2,1,3-benzoxadiazole-5-carbaldehyde

• ChemBase ID: 37554
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: c1(ccc2c(c1)non2)C=O
• Canonical SMILES: O=Cc1ccc2c(c1)non2
• InChI: InChI=1S/C7H4N2O2/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-4H
• InChIKey: STVDCFOBQWMSHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-5-carbaldehyde
• IUPAC Traditional name: 2,1,3-benzoxadiazole-5-carbaldehyde
• Synonyms: 2,1,3-Benzoxadiazole-5-carbaldehyde; 5-Formyl-2,1,3-benzoxadiazole; 5-Formylbenzofurazan; 2,1,3-Benzoxadiazole-5-carboxaldehyde 97%

Database IDs

• CAS Number: 32863-33-5
• MDL Number: MFCD01200350
• PubChem SID: 161000861
• PubChem CID: 2776296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0357709
• LogD (pH = 7.4): 1.0357709
• Log P: 1.0357709
• Molar Refractivity: 38.7188 cm^3
• Polarizability: 14.876766 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%