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| Name |
3-Amino-2,5,6-trifluorobenzoic acid |
EINECS | N/A |
| CAS No. | 133622-65-8 | Density | 1.635 g/cm3 |
| PSA | 63.32000 | LogP | 1.96550 |
| Solubility | N/A | Melting Point |
175-180 °C(lit.) |
| Formula | C7H4F3NO2 | Boiling Point | 320.726 °C at 760 mmHg |
| Molecular Weight | 191.109 | Flash Point | 147.77 °C |
| Transport Information | N/A | Appearance | White to light yellow crystal powder |
| Safety | 26-37/39 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
2,3,6-Trifluoro-5-aminobenzoicacid;3-Amino-2,5,6-trifluorobenzoic acid; |
3-Amino-2,5,6-trifluorobenzoic acid Synthetic route
- 133622-65-8
3-amino-2,5,6-trifluoro benzoic acid
- 1296309-57-3
(3-amino-2,5,6-trifluorophenyl)methanol
| Conditions | Yield |
|---|---|
| Stage #1: 3-amino-2,5,6-trifluoro benzoic acid With diborane In tetrahydrofuran at 0 - 20℃; for 18.3333h; Stage #2: With ammonium chloride In tetrahydrofuran; water | 92% |
- 54-47-7
pyridoxal 5'-phosphate
- 133622-65-8
3-amino-2,5,6-trifluoro benzoic acid
- 608523-81-5
6-(3-Carboxy-2,4,5-trifluorophenylazo)-pyridoxal-5-phosphate
| Conditions | Yield |
|---|---|
| 11% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-amino-2,5,6-trifluoro benzoic acid With sulfuric acid; sodium nitrite Diazotization; Stage #2: AMI-1 With sodium carbonate at 20℃; pH=9; azo coupling; |
- 127-19-5
N,N-dimethyl acetamide
- 133622-65-8
3-amino-2,5,6-trifluoro benzoic acid
- 367-34-0
2,4,5-trifluoroaniline
| Conditions | Yield |
|---|---|
| In water |
- 133622-65-8
3-amino-2,5,6-trifluoro benzoic acid
- 1296309-58-4
(2,3,6-trifluoro-5-morpholinophenyl)methanol
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: diborane / tetrahydrofuran / 18.33 h / 0 - 20 °C 2: N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 18 h / 80 °C View Scheme |
3-Amino-2,5,6-trifluorobenzoic acid Specification
The Benzoic acid,3-amino-2,5,6-trifluoro-, with CAS registry number 133622-65-8, belongs to the following product categories: (1)Amino Acid; (2)Benzoic acid. It has the systematic name of 3-amino-2,5,6-trifluorobenzoic acid. This chemical is a kind of white to light yellow crystal powder. And the chemical formula of this chemical is C7H4F3NO2.
Physical properties of Benzoic acid,3-amino-2,5,6-trifluoro-: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.07; (4)ACD/LogD (pH 7.4): -1.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (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: 147.8 °C; (20)Enthalpy of Vaporization: 59.38 kJ/mol; (21)Boiling Point: 320.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000129 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,3-amino-2,5,6-trifluoro- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1c(C(=O)O)c(F)c(F)cc1N
(2)InChI: InChI=1/C7H4F3NO2/c8-2-1-3(11)6(10)4(5(2)9)7(12)13/h1H,11H2,(H,12,13)
(3)InChIKey: FXEMCOVVTSYFRJ-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H4F3NO2/c8-2-1-3(11)6(10)4(5(2)9)7(12)13/h1H,11H2,(H,12,13)
(5)Std. InChIKey: FXEMCOVVTSYFRJ-UHFFFAOYSA-N
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