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CAS No.: | 125483-00-3 |
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Name: | 3-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C8H6F3NO2 |
Molecular Weight: | 205.136 |
Synonyms: | 3-Amino-4-trifluoromethylbenzoicacid; |
Density: | 1.489 g/cm3 |
Melting Point: | 203-205°C |
Boiling Point: | 325.4 °C at 760 mmHg |
Flash Point: | 150.6 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22 |
PSA: | 63.32000 |
LogP: | 2.56700 |
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The Benzoic acid,3-amino-4-(trifluoromethyl)-, with the CAS registry number 125483-00-3, has the systematic name of 3-amino-4-(trifluoromethyl)benzoic acid. It belongs to the product categories of Aminoacid and Benzoic acid. And the molecular formula of the chemical is C8H6F3NO2.
The characteristics of Benzoic acid,3-amino-4-(trifluoromethyl)- are as followings: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.3; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 2.39; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.93; (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: 1.527; (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: 150.6 °C; (20)Enthalpy of Vaporization: 59.91 kJ/mol; (21)Boiling Point: 325.4 °C at 760 mmHg; (22)Vapour Pressure: 9.41E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c1ccc(cc1N)C(=O)O
(2)InChI: InChI=1/C8H6F3NO2/c9-8(10,11)5-2-1-4(7(13)14)3-6(5)12/h1-3H,12H2,(H,13,14)
(3)InChIKey: RVYKHFGOJJKVNB-UHFFFAOYAQ