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| CAS No.: | 175278-22-5 |
|---|---|
| Name: | 4-Amino-3-(trifluoromethoxy)benzoic acid |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C8H6F3NO3 |
| Molecular Weight: | 221.136 |
| Synonyms: | 4-Amino-3-trifluoromethoxybenzoicacid; |
| Density: | 1.528 g/cm3 |
| Melting Point: | 168 °C |
| Boiling Point: | 303.2 °C at 760 mmHg |
| Flash Point: | 137.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 22-36/37/39-37/39-26 |
| PSA: | 72.55000 |
| LogP: | 2.44680 |
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Specification
The Benzoic acid,4-amino-3-(trifluoromethoxy)-, with the CAS registry number 175278-22-5, has the systematic name of 4-amino-3-(trifluoromethoxy)benzoic acid. It belongs to the following product categories: Trifluoroanisole series; Carboxylic Acids; Phenyls & Phenyl-Het; Heterocyclic Compounds; Carboxylic Acids; Phenyls & Phenyl-Het. And the molecular formula of this chemical is C8H6F3NO3.
The physical properties of Benzoic acid,4-amino-3-(trifluoromethoxy)- are as following: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.19; (4)ACD/LogD (pH 7.4): -0.48; (5)ACD/BCF (pH 5.5): 2.63; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 35.09; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 44.55 cm3; (15)Molar Volume: 144.6 cm3; (16)Polarizability: 17.66×10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.528 g/cm3; (19)Flash Point: 137.2 °C; (20)Enthalpy of Vaporization: 57.39 kJ/mol; (21)Boiling Point: 303.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000415 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc1cc(ccc1N)C(=O)O
(2)InChI: InChI=1/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)
(3)InChIKey: IXJFWBNYFTWBOR-UHFFFAOYAU