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| CAS No.: | 64321-95-5 |
|---|---|
| Name: | METHYL 2-AMINO-3-TRIFLUOROMETHYLBENZOATE |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C9H8F3NO2 |
| Molecular Weight: | 219.163 |
| Synonyms: | Methyl 2-amino-3-(trifluoromethyl)benzoate; |
| Density: | 1.343 g/cm3 |
| Boiling Point: | 262.1 °C at 760 mmHg |
| Flash Point: | 112.3 °C |
| PSA: | 52.32000 |
| LogP: | 2.65540 |
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- Total:23 Page 1 of 1 1
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Specification
The Benzoic acid, 2-amino-3-(trifluoromethyl)-, methyl ester has the CAS registry number 64321-95-5. This chemical's molecular formula is C9H8F3NO2 and molecular weight is 219.16. What's more, its systematic name is methyl 2-amino-3-(trifluoromethyl)benzoate.
Physical properties of Benzoic acid, 2-amino-3-(trifluoromethyl)-, methyl ester are: (1)ACD/LogP: 4.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 641.59; (6)ACD/BCF (pH 7.4): 641.59; (7)ACD/KOC (pH 5.5): 3556.62; (8)ACD/KOC (pH 7.4): 3556.63; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.32 Å2; (13)Index of Refraction: 1.491; (14)Molar Refractivity: 47.24 cm3; (15)Molar Volume: 163.1 cm3; (16)Polarizability: 18.72×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 112.3 °C; (20)Enthalpy of Vaporization: 49.98 kJ/mol; (21)Boiling Point: 262.1 °C at 760 mmHg; (22)Vapour Pressure: 0.0111 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cccc(C(=O)OC)c1N
(2)InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)5-3-2-4-6(7(5)13)9(10,11)12/h2-4H,13H2,1H3
(3)InChIKey: COTQUWGKILPGMY-UHFFFAOYSA-N