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| CAS No.: | 561304-41-4 |
|---|---|
| Name: | 2-Amino-3-(trifluoromethoxy)benzoic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H6F3NO3 |
| Molecular Weight: | 221.136 |
| Synonyms: | 2-AMINO-3-(TRIFLUOROMETHOXY)BENZOIC ACID; |
| Density: | 1.529 g/cm3 |
| Melting Point: | 99-101 °C |
| Boiling Point: | 282.807 °C at 760 mmHg |
| Flash Point: | 124.838 °C |
| PSA: | 72.55000 |
| LogP: | 2.44680 |
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Specification
The IUPAC name of this chemical is 2-Amino-3-(trifluoromethoxy)benzoic acid. With the CAS registry number of 561304-41-4, it belongs to the product categories of Carboxylic Acids; Phenyls & Phenyl-Het; Carboxylic Acids; Phenyls & Phenyl-Het. In addition, the molecula formula is C8H6F3NO3 and molecula weight is 221.13.
Physical properties about 2-Amino-3-(trifluoromethoxy)benzoic acid are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 3; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 29; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 72.55 Å2; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 44.555 cm3; (14)Molar Volume: 144.637 cm3; (15)Polarizability: 17.663 ×10-24cm3; (16)Surface Tension: 45.438 dyne/cm; (17)Density: 1.529 g/cm3; (18)Flash Point: 124.838 °C; (19)Enthalpy of Vaporization: 55.102 kJ/mol; (20)Boiling Point: 282.807 °C at 760 mmHg; (21)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1cccc(c1N)C(=O)O
(2)InChI: InChI=1/C8H6F3NO3/c9-8(10,11)15-5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
(3)InChIKey: BQPQFVVEWXYRMH-UHFFFAOYSA-N