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CAS No.: | 52780-15-1 |
---|---|
Name: | 3-Bromo-2-methylbenzonitrile |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C8H6BrN |
Molecular Weight: | 196.046 |
Synonyms: | 3-BROMO-2-METHYLBENZONITRILE |
Density: | 1.51 g/cm3 |
Melting Point: | 44-45 °C |
Boiling Point: | 247.546 °C at 760 mmHg |
Flash Point: | 103.512 °C |
Hazard Symbols: | Xn |
Risk Codes: | 22 |
PSA: | 23.79000 |
LogP: | 2.62918 |
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This chemica has the IUPAC name 3-Bromo-2-methylbenzonitrile. With the molecular formula C8H6BrN, its molecular weight is 196.04394. Additionally, the CAS registry number of this chemical is 52780-15-1.
Other characteristics of the 3-Bromo-2-methylbenzonitrile can be summarised as followings: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 116; (6)ACD/BCF (pH 7.4): 116; (7)ACD/KOC (pH 5.5): 1044; (8)ACD/KOC (pH 7.4): 1044; (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: 1.591; (14)Molar Refractivity: 43.664 cm3; (15)Molar Volume: 129.248 cm3; (16)Polarizability: 17.31×10-24cm3; (17)Surface Tension: 49.228 dyne/cm; (18)Density: 1.517 g/cm3; (19)Flash Point: 103.512 °C; (20)Enthalpy of Vaporization: 48.471 kJ/mol; (21)Boiling Point: 247.546 °C at 760 mmHg; (22)Vapour Pressure: 0.025 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Cc1c(cccc1Br)C#N
2.InChI: InChI=1/C8H6BrN/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,1H3
3.InChIKey: VJMRAGHVKBZNAF-UHFFFAOYAY