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Basic Information
CAS No.: 54286-63-4
Name: 4,7-Dibromo-benzofurazan 4,7-Dibromo-benzofurazan ,99%
Article Data: 13
Molecular Structure:
Molecular Structure of 54286-63-4 (4,7-Dibromo-benzofurazan 4,7-Dibromo-benzofurazan ,99%)
Formula: C6H2Br2N2O
Molecular Weight: 277.903
Synonyms: Benzofurazan, 4,7-dibromo- (7CI);4,7-Dibromo-2,1,3-benzoxadiazole;4,7-Dibromobenzofurazan;
Density: 2.22 g/cm3
Melting Point: 113 °C
Boiling Point: 312.4 °C at 760 mmHg
Flash Point: 142.7 °C
PSA: 38.92000
LogP: 2.74780
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Specification

The IUPAC name of 4,7-Dibromo-2,1,3-benzoxadiazole is 4,7-dibromo-2,1,3-benzoxadiazole. With the CAS registry number 54286-63-4, it is also named as 4,7-Dibromobenzofurazan. In addition, its molecular formula is C6H2Br2N2O and molecular weight is 277.9009.

The other characteristics of 4,7-Dibromo-2,1,3-benzoxadiazole can be summarized as: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)XLogP3-AA: 2.6; (7)Rotatable Bond Count: 0; (8)Exact Mass: 277.851341; (9)MonoIsotopic Mass: 275.853388; (10)Topological Polar Surface Area: 38.9; (11)Heavy Atom Count: 11; (12)Complexity: 142; (13)Polar Surface Area: 38.92 Å2; (14)Index of Refraction: 1.692; (15)Molar Refractivity: 47.95 cm3; (16)Molar Volume: 125.1 cm3; (17)Polarizability: 19.01×10-24cm3; (18)Surface Tension: 64.2 dyne/cm; (19)Density: 2.22 g/cm3; (20)Flash Point: 142.7 °C; (21)Enthalpy of Vaporization: 53.13 kJ/mol; (22)Boiling Point: 312.4 °C at 760 mmHg; (23)Vapour Pressure: 0.000973 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1ccc(Br)c2nonc12
(2)InChI: InChI=1/C6H2Br2N2O/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H
(3)InChIKey: ZUGAIWASFADONS-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C6H2Br2N2O/c7-3-1-2-4(8)6-5(3)9-11-10-6/h1-2H
(5)Std. InChIKey: ZUGAIWASFADONS-UHFFFAOYSA-N