5,7-dichloro-2,1,3-benzoxadiazol-4-amine

• ChemBase ID: 310712
• Molecular Formular: C6H3Cl2N3O
• Molecular Mass: 204.01352
• Monoisotopic Mass: 202.96531709
• SMILES: c12c(c(cc(c1N)Cl)Cl)non2
• Canonical SMILES: Clc1cc(Cl)c2c(c1N)non2
• InChI: InChI=1S/C6H3Cl2N3O/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2
• InChIKey: LPYPMZSBOBFGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2,1,3-benzoxadiazol-4-amine
• IUPAC Traditional name: 5,7-dichloro-2,1,3-benzoxadiazol-4-amine
• Synonyms: 5,7-dichloro-2,1,3-benzoxadiazol-4-amine

Database IDs

• CAS Number: 330982-41-7
• MDL Number: MFCD00168460

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7024319
• LogD (pH = 7.4): 1.7024319
• Log P: 1.7024319
• Molar Refractivity: 46.4448 cm^3
• Polarizability: 17.997255 Å^3
• Polar Surface Area: 64.94 Å^2