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| CAS No.: | 84832-02-0 |
|---|---|
| Name: | METHYL 3-AMINO-2,6-DIFLUOROBENZOATE |
| Molecular Structure: | |
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| Formula: | C8H7F2NO2 |
| Molecular Weight: | 187.146 |
| Synonyms: | Methyl 3-amino-2,6-difluorobenzoate;Methyl 3-amino-2,6-difluoro-benzoate;Methyl 3-amino-2,6-difluorophenylacetate; |
| Density: | 1.356 g/cm3 |
| Boiling Point: | 295.714 °C at 760 mmHg |
| Flash Point: | 132.643 °C |
| PSA: | 52.32000 |
| LogP: | 1.91480 |
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Specification
The Benzoic acid,3-amino-2,6-difluoro-, methyl ester, with the CAS registry number 84832-02-0, is also known as Methyl 3-amino-2,6-difluorophenylacetate. This chemical's molecular formula is C8H7F2NO2 and molecular weight is 187.14. What's more, its systematic name is Methyl 3-amino-2,6-difluoro-benzoate.
Physical properties of Benzoic acid,3-amino-2,6-difluoro-, methyl ester are: (1)ACD/LogP: 0.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.935; (4)ACD/LogD (pH 7.4): 0.936; (5)ACD/BCF (pH 5.5): 3.026; (6)ACD/BCF (pH 7.4): 3.028; (7)ACD/KOC (pH 5.5): 76.883; (8)ACD/KOC (pH 7.4): 76.914; (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: 1.524; (14)Molar Refractivity: 42.25 cm3; (15)Molar Volume: 138.026 cm3; (16)Polarizability: 16.749×10-24 cm3; (17)Surface Tension: 42.398 dyne/cm; (18)Density: 1.356 g/cm3; (19)Flash Point: 132.643 °C; (20)Enthalpy of Vaporization: 53.544 kJ/mol; (21)Boiling Point: 295.714 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=C(C=CC(=C1F)N)F
(2)InChI: InChI=1S/C8H7F2NO2/c1-13-8(12)6-4(9)2-3-5(11)7(6)10/h2-3H,11H2,1H3
(3)InChIKey: IUXHGFLADBGDTR-UHFFFAOYSA-N