-
Name
METHYL 2-AMINO-5-(TRIFLUOROMETHYL)BENZOATE
- EINECS
- CAS No. 117324-58-0
- Article Data10
- CAS DataBase
- Density 1.344 g/cm3
- Solubility
- Melting Point 51-52 °C
- Formula C9H8F3NO2
- Boiling Point 265.932 °C at 760 mmHg
- Molecular Weight 219.163
- Flash Point 114.632 °C
- Transport Information
- Appearance White powder
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms METHYL 2-AMINO-5-(TRIFLUOROMETHYL)BENZOATE;Benzoic acid, 2-amino-5-(trifluoromethyl)-, methyl ester
- PSA 52.32000
- LogP 2.65540
Methyl 2-amino-5-(trifluoromethyl)benzoate Specification
The Methyl 2-amino-5-(trifluoromethyl)benzoate, with the CAS registry number 117324-58-0, is also known as Benzoic acid, 2-amino-5-(trifluoromethyl)-, methyl ester. This chemical's molecular formula is C9H8F3NO2 and molecular weight is 219.16. What's more, its systematic name is Methyl 2-amino-5-(trifluoromethyl)benzoate.
Physical properties of Methyl 2-amino-5-(trifluoromethyl)benzoate are: (1)ACD/LogP: 3.352; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 207.89; (6)ACD/BCF (pH 7.4): 207.90; (7)ACD/KOC (pH 5.5): 1587.47; (8)ACD/KOC (pH 7.4): 1587.56; (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: 47.242 cm3; (15)Molar Volume: 163.117 cm3; (16)Polarizability: 18.728×10-24cm3; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 1.344 g/cm3; (19)Flash Point: 114.632 °C; (20)Enthalpy of Vaporization: 50.388 kJ/mol; (21)Boiling Point: 265.932 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(ccc1N)C(F)(F)F
(2)Std. InChI: InChI=1S/C9H8F3NO2/c1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-4H,13H2,1H3
(3)Std. InChIKey: QGFUDNJZHZNPCS-UHFFFAOYSA-N
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