2H-1,3-benzodioxole-5-carbonyl azide

• ChemBase ID: 270370
• Molecular Formular: C8H5N3O3
• Molecular Mass: 191.1436
• Monoisotopic Mass: 191.03309104
• SMILES: [N+](=NC(=O)c1cc2c(OCO2)cc1)=[N-]
• Canonical SMILES: [N-]=[N+]=NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C8H5N3O3/c9-11-10-8(12)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2
• InChIKey: FSISZPWQLFHTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodioxole-5-carbonyl azide
• IUPAC Traditional name: 2H-1,3-benzodioxole-5-carbonyl azide
• Synonyms: 2H-1,3-benzodioxole-5-carbonyl azide

Database IDs

• MDL Number: MFCD11637208
• PubChem SID: 164326280
• PubChem CID: 19595046

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.97795856
• LogD (pH = 7.4): 0.97795856
• Log P: 1.0920042
• Molar Refractivity: 45.4604 cm^3
• Polarizability: 17.066278 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%