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CAS No.: | 444-14-4 |
---|---|
Name: | 2-Bromo-4,6-difluoroaniline |
Molecular Structure: | |
Formula: | C6H4BrF2N |
Molecular Weight: | 208.005 |
Synonyms: | 6-Bromo-2,4-difluoroaniline;2,4-difluoro-6-bromoaniline;2-Bromo-4,6-difluorobenzenamine; |
EINECS: | 429-430-0 |
Density: | 1.788 g/cm3 |
Melting Point: | 41-42 °C(lit.) |
Boiling Point: | 208 °C at 760 mmHg |
Flash Point: | 79.6 °C |
Solubility: | Insoluble in water |
Appearance: | white crystalline low melting solid |
Hazard Symbols: | Xn, Xi |
Risk Codes: | 20/21/22-36/37/38 |
Safety: | 26-36-36/37/39 |
Transport Information: | UN 1325 4.1/PG 2 |
PSA: | 26.02000 |
LogP: | 2.89070 |
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The CAS register number of 2-Bromo-4,6-difluoroaniline is 444-14-4. It also can be called as Benzenamine, 2-bromo-4,6-difluoro- and the IUPAC name about this chemical is 2-bromo-4,6-difluoroaniline. The molecular formula about this chemical is C6H4BrF2N and the molecular weight is 208.00. It belongs to the following product categories, such as Anilines, Aromatic Amines and Nitro Compounds; Miscellaneous; Anilines, Amides & Amines; Bromine Compounds; Fluorine Compounds and so on. This chemical is a white crystalline low melting solid.
Physical properties about 2-Bromo-4,6-difluoroaniline are: (1)ACD/LogP: 2.76; (2)ACD/LogD (pH 5.5): 2.76; (3)ACD/LogD (pH 7.4): 2.76; (4)ACD/BCF (pH 5.5): 73.99; (5)ACD/BCF (pH 7.4): 73.99; (6)ACD/KOC (pH 5.5): 757.78; (7)ACD/KOC (pH 7.4): 757.82; (8)#H bond acceptors: 1; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 3.24Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 38.16 cm3; (14)Molar Volume: 116.3 cm3; (15)Polarizability: 15.13x10-24cm3; (16)Surface Tension: 42.9 dyne/cm; (17)Enthalpy of Vaporization: 44.42 kJ/mol; (18)Boiling Point: 208 °C at 760 mmHg; (19)Vapour Pressure: 0.219 mmHg at 25°C.
Uses of 2-Bromo-4,6-difluoroaniline: it can be used to produce 2-amino-trans-cinnamic acid methyl ester with acrylic acid methyl ester at heating. This reaction will need reagent Pd(OAc)2, (o-Tol)3P and solvent triethylamine, acetonitrile. The yield is about 91%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(F)cc(Br)c1N
(2)InChI: InChI=1/C6H4BrF2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
(3)InChIKey: WUJKFVGKLTWVSQ-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C6H4BrF2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
(5)Std. InChIKey: WUJKFVGKLTWVSQ-UHFFFAOYSA-N