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CAS No.: | 119385-80-7 |
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Name: | 3-AMINO-2,4,5-TRIFLUOROBENZOIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H4F3NO2 |
Molecular Weight: | 191.109 |
Synonyms: | 3-Amino-2,4,5-trifluorobenzoicacid; |
Density: | 1.635 g/cm3 |
Melting Point: | 133-136 °C |
Boiling Point: | 306.4 °C at 760 mmHg |
Flash Point: | 139.1 °C |
Hazard Symbols: | Xi |
PSA: | 63.32000 |
LogP: | 1.96550 |
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The Benzoic acid,3-amino-2,4,5-trifluoro-, with its CAS registry number 119385-80-7, has the systematic name of 3-amino-2,4,5-trifluorobenzoic acid. With its molecular foumula of C7H4F3NO2, it has the formula weight of 191.11.
The characteristics of Benzoic acid,3-amino-2,4,5-trifluoro- are as follows: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -0.95; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.66; (8)ACD/KOC (pH 7.4): 1; (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: 1.553; (14)Molar Refractivity: 37.4 cm3; (15)Molar Volume: 116.8 cm3; (16)Polarizability: 14.82×10-24cm3; (17)Surface Tension: 53.8 dyne/cm; (18)Density: 1.635 g/cm3; (19)Flash Point: 139.1 °C; (20)Enthalpy of Vaporization: 57.75 kJ/mol; (21)Boiling Point: 306.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000337 mmHg at 25°C.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Fc1cc(c(F)c(N)c1F)C(=O)O
(2)InChI:InChI=1/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)
(3)InChIKey:NVWVZPFPZJYLNK-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)
(5)Std. InChIKey:NVWVZPFPZJYLNK-UHFFFAOYSA-N