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113170-71-1

Basic Information
CAS No.: 113170-71-1
Name: 4-AMINO-3-BROMO-5-NITROBENZOTRIFLUORIDE
Molecular Structure:
Molecular Structure of 113170-71-1 (4-AMINO-3-BROMO-5-NITROBENZOTRIFLUORIDE)
Formula: C7H4BrF3N2O2
Molecular Weight: 285.02
Synonyms: 2-Bromo-6-nitro-4-(trifluoromethyl)aniline;4-Amino-3-bromo-5-nitrotrifluoromethylbenzene;
EINECS: -0
Density: 1.859 g/cm3
Melting Point: 71-74 °C (lit.)
Boiling Point: 278.3 °C at 760 mmHg
Flash Point: 122.1 °C
Appearance: white to light yellow crystal powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38-20/21/22
Safety: 26-36-36/37/39
PSA: 71.84000
LogP: 4.06270
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Specification

The Benzenamine, 2-bromo-6-nitro-4-(trifluoromethyl)-, with the CAS registry number of 113170-71-1, is also known as 2-Bromo-6-nitro-4-trifluoromethylaniline. It belongs to the product categories of Aromatic Halides (substituted); Amines; C7; Nitrogen Compounds. This chemical's molecular formula is C7H4BrF3N2O2 and molecular weight is 285.02. What's more, its IUPAC name is 2-Bromo-6-nitro-4-(trifluoromethyl)aniline. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant.

Physical properties about Benzenamine, 2-bromo-6-nitro-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 380.29; (6)ACD/BCF (pH 7.4): 380.29; (7)ACD/KOC (pH 5.5): 2445.95; (8)ACD/KOC (pH 7.4): 2445.95; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 49.06 Å2; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 49.7 cm3; (15)Molar Volume: 153.2 cm3; (16)Surface Tension: 44.7 dyne/cm; (17)Density: 1.859 g/cm3; (18)Flash Point: 122.1 °C; (19)Enthalpy of Vaporization: 51.7 kJ/mol; (20)Boiling Point: 278.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00429 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During 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: Brc1cc(cc([N+]([O-])=O)c1N)C(F)(F)F
(2) InChI: InChI=1/C7H4BrF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
(3) InChIKey: ZUZMWPRSGJTLHW-UHFFFAOYAH