CAS No.144851-61-6,2-Amino-3-fluorobenzotrifluoride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	144851-61-6
Name:	2-Amino-3-fluorobenzotrifluoride

Formula:	C₇H₅F₄N
Molecular Weight:	179.11
Synonyms:	(2-Fluoro-6-trifluoromethylphenyl)amine;2-Fluoro-6-trifluoromethylaniline;
EINECS:	626-647-4
Density:	1.383 g/cm³
Boiling Point:	168.7 °C at 760 mmHg
Flash Point:	56 °C
Appearance:	Light yellow liquid
Hazard Symbols:	Xn, F, Xi
Risk Codes:	10-20/21/22-36/37/38
Safety:	16-26-27-36/37/39
Transport Information:	UN 1993 3/PG 3
PSA:	26.02000
LogP:	3.00790

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Specification

The IUPAC name of 2-Amino-3-Fluorobenzotrifluoride is 2-fluoro-6-(trifluoromethyl)aniline. With the CAS registry number 144851-61-6, it is also named as Benzenamine, 2-fluoro-6-(trifluoromethyl)-. Besides, it is light yellow liquid, which should be stored in ventilated, closed, dark and dry place. In addition, its molecular formula is C₇H₅F₄N and molecular weight is 179.11.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 54.5; (6)ACD/BCF (pH 7.4): 54.5; (7)ACD/KOC (pH 5.5): 608.9; (8)ACD/KOC (pH 7.4): 608.9; (9)H bond acceptors: 1; (10)H bond donors: 2; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 35.46 cm³; (15)Molar Volume: 129.4 cm³; (16)Polarizability: 14.05×10^-24cm³; (17)Surface Tension: 27.8 dyne/cm; (18)Density: 1.383 g/cm³; (19)Flash Point: 56 °C; (20)Enthalpy of Vaporization: 40.51 kJ/mol; (21)Boiling Point: 168.7 °C at 760 mmHg; (22)Vapour Pressure: 1.6 mmHg at 25 °C.

Uses of 2-Amino-3-Fluorobenzotrifluoride: it can react with Ethyl 2-(naphthalen-1-yl)acetate to get 4,8-Difluoro-3-naphthalen-1-yl-1H-quinolin-2-one and N-(2-Fluoro-6-trifluoromethyl-phenyl)-2-naphthalen-1-yl-acetamide.

This reaction needs i-Pr₂NH, n-BuLi and Tetrahydrofuran at temperature of -78-20 °C for 8 hours. The yield is 77 %.

When you are using this chemical, please be cautious about it as the following: it is flammable. Please keep away from sources of ignition. And it is harmful by inhalation, in contact with skin and if swallowed. It is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. And Please take off immediately all contaminated clothing. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:Fc1cccc(c1N)C(F)(F)F
(2)InChI:InChI=1/C7H5F4N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2
(3)InChIKey:CQSFHEFEKDRLKE-UHFFFAOYAD
(4)Std. InChI:InChI=1S/C7H5F4N/c8-5-3-1-2-4(6(5)12)7(9,10)11/h1-3H,12H2
(5)Std. InChIKey:CQSFHEFEKDRLKE-UHFFFAOYSA-N