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| CAS No.: | 50397-74-5 |
|---|---|
| Name: | 4-Amino-3-bromobenzonitrile |
| Article Data: | 22 |
| Molecular Structure: | |
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|
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| Formula: | C7H5BrN2 |
| Molecular Weight: | 197.034 |
| Synonyms: | 3-Bromo-4-aminobenzonitrile; |
| Density: | 1.68 g/cm3 |
| Melting Point: | 106-110 °C(lit.) |
| Boiling Point: | 300.3 °C at 760 mmHg |
| Flash Point: | 135.4 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 43-36/37/38-20/21/22 |
| Safety: | 36/37/39-26-22 |
| PSA: | 49.81000 |
| LogP: | 2.48418 |
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Specification
The Benzonitrile,4-amino-3-bromo- with the CAS number 50397-74-5 is also called 3-Bromo-4-aminobenzonitrile. Both the systematic name and IUPAC name are 4-amino-3-bromobenzonitrile. Its molecular formula is C7H5BrN2. This chemical belongs to the following product categories: (1)Aromatic Nitriles; (2)Nitrile; (3)C6 to C7; (4)Cyanides/Nitriles; (5)Nitrogen Compounds.
The properties of the Benzonitrile,4-amino-3-bromo- are: (1)ACD/LogP: 2.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.04; (4)ACD/LogD (pH 7.4): 2.04; (5)ACD/BCF (pH 5.5): 20.98; (6)ACD/BCF (pH 7.4): 20.98; (7)ACD/KOC (pH 5.5): 307.44; (8)ACD/KOC (pH 7.4): 307.44; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 42.65 cm3; (15)Molar Volume: 116.6 cm3; (16)Polarizability: 16.91×10-24cm3; (17)Surface Tension: 65.7 dyne/cm; (18)Enthalpy of Vaporization: 54.04 kJ/mol; (19)Vapour Pressure: 0.00113 mmHg at 25°C.
Preparation: This chemical can be prepared by 4-amino-benzonitrile. This reaction needs reagent pyridine, CHCl3 and bromine.
Uses: This chemical can react with heptafluorobutyric acid anhydride to prepare N-(2-bromo-4-cyano-phenyl)-2,2,3,3,4,4,4-heptafluoro-butyramide. This reaction needs solvent CH2Cl2 at heating condition. The yield is 83%.
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While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. What's more, it may cause sensitization by skin contact. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection. Finally in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(C#N)ccc1N
(2)InChI: InChI=1/C7H5BrN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3H,10H2
(3)InChIKey: POESQIHWIIWNJL-UHFFFAOYAQ