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| CAS No.: | 948549-53-9 |
|---|---|
| Name: | 3-BROMO-4-CHLOROBENZONITRILE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H3BrClN |
| Molecular Weight: | 216.465 |
| Synonyms: | 3-BROMO-4-CHLOROBENZONITRILE;Benzonitrile, 3-bromo-4-chloro-;LogP |
| Density: | 1.74 g/cm3 |
| Boiling Point: | 260.172 °C at 760 mmHg |
| Flash Point: | 111.148 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 23.79000 |
| LogP: | 2.97418 |
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Specification
The 3-Bromo-4-chlorobenzonitrile, with the CAS registry number 948549-53-9, is also known as Benzonitrile, 3-bromo-4-chloro-. This chemical's molecular formula is C7H3BrClN and molecular weight is 216.46. What's more, its systematic name is 3-Bromo-4-chlorobenzonitrile.
Physical properties of 3-Bromo-4-chlorobenzonitrile are: (1)ACD/LogP: 2.589; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 54.65; (6)ACD/BCF (pH 7.4): 54.65; (7)ACD/KOC (pH 5.5): 610.10; (8)ACD/KOC (pH 7.4): 610.10; (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: 1.623; (14)Molar Refractivity: 43.869 cm3; (15)Molar Volume: 124.383 cm3; (16)Polarizability: 17.391×10-24cm3; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.74 g/cm3; (19)Flash Point: 111.148 °C; (20)Enthalpy of Vaporization: 49.785 kJ/mol; (21)Boiling Point: 260.172 °C at 760 mmHg; (22)Vapour Pressure: 0.01 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(C#N)cc1Br
(2)Std. InChI: InChI=1S/C7H3BrClN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
(3)Std. InChIKey: GTTSCQCUEKBTNZ-UHFFFAOYSA-N