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CAS No.: | 134604-07-2 |
---|---|
Name: | 1-CYANO-2-BROMO-5-NITROBENZENE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C7H3BrN2O2 |
Molecular Weight: | 227.017 |
Synonyms: | 1-Cyano-2-bromo-5-nitrobenzene; |
Density: | 1.812 g/cm3 |
Melting Point: | 118-120 °C |
Boiling Point: | 321.138 °C at 760 mmHg |
Flash Point: | 148.019 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 26-36/37-60 |
PSA: | 69.61000 |
LogP: | 2.75218 |
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The 2-Bromo-5-nitrobenzonitrile, with the CAS registry number 134604-07-2, is also known as 1-Cyano-2-bromo-5-nitrobenzene. It belongs to the product categories of Blocks; Bromides; Carboxes; NitroCompounds; Aromatic Nitriles; C6 to C7 Chemical Synthesis; Cyanides/Nitriles; New Products for Chemical Synthesis; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C7H3BrN2O2 and molecular weight is 227.01. What's more, its IUPAC name is the same with its product name. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 2-Bromo-5-nitrobenzonitrile are: (1)ACD/LogP: 1.892 ; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 16.15; (6)ACD/BCF (pH 7.4): 16.15; (7)ACD/KOC (pH 5.5): 254.89; (8)ACD/KOC (pH 7.4): 254.89; (9)#H bond acceptors: 4 ; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 69.61 Å2; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 45.075 cm3; (15)Molar Volume: 125.304 cm3; (16)Polarizability: 17.869×10-24cm3; (17)Surface Tension: 69.003 dyne/cm; (18)Density: 1.812 g/cm3; (19)Flash Point: 148.019 °C; (20)Enthalpy of Vaporization: 56.287 kJ/mol; (21)Boiling Point: 321.138 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 2-Bromo-5-nitrobenzonitrile: this chemical can be prepared by 3-bromo-propene with 2-amino-5-nitro-benzonitrile. This reaction needs reagent tert-butylnitrite and solvent acetonitrile at temperature of 25 °C. The reaction time is 1.33 hours. The yield is 65 %.
You can still convert the following datas into molecular structure:
(1) SMILES: N#Cc1cc(ccc1Br)[N+]([O-])=O
(2) InChI: InChI=1S/C7H3BrN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
(3) InChIKey: RKODNVITKISFKU-UHFFFAOYSA-N