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| CAS No.: | 78222-69-2 |
|---|---|
| Name: | 2,4-Dibromobenzonitrile |
| Molecular Structure: | |
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| Formula: | C7H3Br2N |
| Molecular Weight: | 260.916 |
| Synonyms: | Benzonitrile,2,4-dibromo; |
| Density: | 2.066 g/cm3 |
| Boiling Point: | 303.542 °C at 760 mmHg |
| Flash Point: | 137.378 °C |
| PSA: | 23.79000 |
| LogP: | 3.08328 |
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Specification
The CAS registry number of Benzonitrile, 2,4-dibromo is 78222-69-2. This chemical's molecular formula is C7H3Br2N and molecular weight is 260.91. What's more, its systematic name is called 2,4-Dibromobenzonitrile.
Physical properties about Benzonitrile, 2,4-dibromo- are: (1)ACD/LogP: 2.942; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.94; (4)ACD/LogD (pH 7.4): 2.94; (5)ACD/BCF (pH 5.5): 101.33; (6)ACD/BCF (pH 7.4): 101.33; (7)ACD/KOC (pH 5.5): 949.10; (8)ACD/KOC (pH 7.4): 949.10; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 46.762 cm3; (15)Molar Volume: 126.275 cm3; (16)Polarizability: 18.538×10-24cm3; (17)Surface Tension: 62.565 dyne/cm; (18)Density: 2.066 g/cm3; (19)Flash Point: 137.378 °C; (20)Enthalpy of Vaporization: 54.384 kJ/mol; (21)Boiling Point: 303.542 °C at 760 mmHg; (22)Vapour Pressure: 0.00100 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1ccc(Br)cc1Br
(2) InChI: InChI=1S/C7H3Br2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
(3) InChIKey: MIQRQLRZDQTHGM-UHFFFAOYSA-N