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| CAS No.: | 369-26-6 |
|---|---|
| Name: | METHYL 3-AMINO-4-FLUOROBENZENECARBOXYLATE |
| Molecular Structure: | |
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| Formula: | C8H8FNO2 |
| Molecular Weight: | 169.155 |
| Synonyms: | Methyl 3-amino-4-fluorobenzoate;3-Amino-4-fluorobenzoicacid methyl ester;Methyl 3-amino-4-fluorobenzenecarboxylate; |
| Density: | 1.264 g/cm3 |
| Melting Point: | 66-69 °C |
| Boiling Point: | 271.074 °C at 760 mmHg |
| Flash Point: | 117.742 °C |
| Hazard Symbols: |
 Xi
|
| PSA: | 52.32000 |
| LogP: | 1.77570 |
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Specification
The Benzoic acid,3-amino-4-fluoro-, methyl ester, with the CAS registry number 369-26-6, is also known as Methyl 3-amino-4-fluorobenzenecarboxylate. This chemical's molecular formula is C8H8FNO2 and molecular weight is 169.15. What's more, its systematic name is Methyl 3-amino-4-fluorobenzoate.
Physical properties of Benzoic acid,3-amino-4-fluoro-, methyl ester are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 7; (7)ACD/KOC (pH 5.5): 134; (8)ACD/KOC (pH 7.4): 134; (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: 1.544; (14)Molar Refractivity: 42.256 cm3; (15)Molar Volume: 133.816 cm3; (16)Polarizability: 16.752×10-24 cm3; (17)Surface Tension: 44.223 dyne/cm; (18)Density: 1.264 g/cm3; (19)Flash Point: 117.742 °C; (20)Enthalpy of Vaporization: 50.929 kJ/mol; (21)Boiling Point: 271.074 °C at 760 mmHg; (22)Vapour Pressure: 0.007 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc1ccc(cc1N)C(=O)OC
(2)InChI: InChI=1S/C8H8FNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
(3)InChIKey: ABELEDYNIKPYTP-UHFFFAOYSA-N