2,1,3-benzoxadiazole-5-carbonyl chloride

• ChemBase ID: 87849
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: o1nc2ccc(cc2n1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C7H3ClN2O2/c8-7(11)4-1-2-5-6(3-4)10-12-9-5/h1-3H
• InChIKey: ODCMBRSQNVPDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazole-5-carbonyl chloride
• IUPAC Traditional name: 2,1,3-benzoxadiazole-5-carbonyl chloride
• Synonyms: 2,1,3-benzoxadiazole-5-carbonyl chloride; Benzofurazan-5-carbonyl chloride 95+%

Database IDs

• CAS Number: 126147-86-2
• MDL Number: MFCD00276978
• PubChem SID: 162074889
• PubChem CID: 2735453

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.514181
• LogD (pH = 7.4): 1.514181
• Log P: 1.514181
• Molar Refractivity: 43.2495 cm^3
• Polarizability: 16.784096 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58°C

Safety Information

• Storage Warning: Corrosive/Harmful/Irritant

Product Information

• Purity: 95%