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CAS No.: | 402-13-1 |
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Name: | 2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C8H6F3NO2 |
Molecular Weight: | 205.136 |
Synonyms: | p-Toluicacid, 2-amino-a,a,a-trifluoro- (6CI,7CI,8CI);2-Amino-4-(trifluoromethyl)benzoic acid;4-Trifluoromethylanthranilic acid; |
EINECS: | 206-937-3 |
Density: | 1.489 g/cm3 |
Melting Point: | 175-176°C |
Boiling Point: | 296 °C at 760 mmHg |
Flash Point: | 132.8 °C |
Appearance: | Yellowish crystal |
Hazard Symbols: | Xi |
Risk Codes: | 36-36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 63.32000 |
LogP: | 2.56700 |
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This chemical is called Benzoic acid, 2-amino-4-(trifluoromethyl)-, and it can also be named as 4-(Trifluoromethyl)anthranilic acid. With the molecular formula of C8H6F3NO2, its CAS registry number is 402-13-1. Additionally, its product categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Benzoic Acid.
Other characteristics of the Benzoic acid, 2-amino-4-(trifluoromethyl)- can be summarised as followings: (1)ACD/LogP: 3.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 0.36; (5)ACD/BCF (pH 5.5): 6.5; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 51; (8)ACD/KOC (pH 7.4): 1.7; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 42.39 cm3; (15)Molar Volume: 137.7 cm3; (16)Polarizability: 16.8×10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.489 g/cm3; (19)Flash Point: 132.8 °C; (20)Enthalpy of Vaporization: 56.58 kJ/mol; (21)Boiling Point: 296 °C at 760 mmHg; (22)Vapour Pressure: 0.000665 mmHg at 25°C.
Uses of this chemical: The could react with methanol, and obtain the 2-Amino-4-trifluormethyl-benzoesaeure-methylester. This reaction needs the reagent of conc. HCl. The yield is 98 %. In addition, this reaction should be taken for 12 hours. The other condition is heating.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)c1ccc(cc1N)C(F)(F)F
2.InChI: InChI=1/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)
3.InChIKey: NQTLZJODEOHALT-UHFFFAOYAC