CAS No.2105-61-5,1,2,4-Trifluoro-5-nitrobenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2105-61-5
Name:	1,2,4-Trifluoro-5-nitrobenzene
Article Data:	10

Formula:	C₆H₂F₃NO₂
Molecular Weight:	177.083
Synonyms:	2,4,5-Trifluoro-1-nitrobenzene;2,4,5-Trifluoronitrobenzene;5-Nitro-1,2,4-trifluorobenzene;NSC 10248;
EINECS:	218-281-5
Density:	1.554 g/cm³
Melting Point:	-11 °C
Boiling Point:	194.5 °C at 760 mmHg
Flash Point:	85.1 °C
Appearance:	clear brown liquid
Hazard Symbols:	Xn, Xi, T
Risk Codes:	36/37/38-20/21/22-25
Safety:	36/37/39-26-45-37/39
Transport Information:	UN 2811
PSA:	45.82000
LogP:	2.53530

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Specification

The CAS register number of 2,4,5-Trifluoronitrobenzene is 2105-61-5. It also can be called as Benzene, 1,2,4-trifluoro-5-nitro- and the IUPAC name about this chemical is 1,2,4-trifluoro-5-nitrobenzene. The molecular formula about this chemical is C₆H₂F₃NO₂and the molecular weight is 177.08. It belongs to the following product categories, such as Aromatic Hydrocarbons (substituted) & Derivatives; Miscellaneous and so on. This chemical can be used as a pharmaceutical intermediate. If you want to store this chemical, please away from Oxidants and keep container sealed, and also store in a cool, dry place, you need avoid contact with oxide, its hazardous decomposition products are carbon monoxide, carbon dioxide, hydrogen fluoride and nitrogen oxide.

Physical properties about 2,4,5-Trifluoronitrobenzene are: (1)ACD/LogP: 1.51; (2)ACD/LogD (pH 5.5): 1.51; (3)ACD/LogD (pH 7.4): 1.51; (4)ACD/BCF (pH 5.5): 8.25; (5)ACD/BCF (pH 7.4): 8.25; (6)ACD/KOC (pH 5.5): 157.65; (7)ACD/KOC (pH 7.4): 157.65; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.82Å²; (11)Index of Refraction: 1.487; (12)Molar Refractivity: 32.77 cm³; (13)Molar Volume: 113.9 cm³; (14)Polarizability: 12.99x10^-24cm³; (15)Surface Tension: 38.7 dyne/cm; (16)Enthalpy of Vaporization: 41.31 kJ/mol; (17)Boiling Point: 194.5 °C at 760 mmHg; (18)Vapour Pressure: 0.616 mmHg at 25°C.

Uses of 2,4,5-Trifluoronitrobenzene: it can be used to produce 1,4-difluoro-2-methylsulfanyl-5-nitro-benzene with methanethiol; sodium salt. This reaction will need reagent ethane-1,2-diol and pyridine. The yield is about 50%.

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, it is also toxic if swallowed. 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 and in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc([N+]([O-])=O)c(F)cc1F
(2)InChI: InChI=1/C6H2F3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
(3)InChIKey: ROJNMGYMBLNTPK-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C6H2F3NO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
(5)Std. InChIKey: ROJNMGYMBLNTPK-UHFFFAOYSA-N