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| CAS No.: | 177995-38-9 |
|---|---|
| Name: | 1,2-Benzisoxazol-3-amine,6-fluoro-(9CI) |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C7H5FN2O |
| Molecular Weight: | 152.128 |
| Synonyms: | 3-Amino-6-fluoro-1,2-benzisoxazole;6-fluoro-1,2-benzoxazol-3-amine;1,2-benzisoxazol-3-amine, 6-fluoro-; |
| Density: | 1.434 g/cm3 |
| Boiling Point: | 315.014 °C at 760 mmHg |
| Flash Point: | 144.316 °C |
| PSA: | 52.05000 |
| LogP: | 2.13030 |
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Specification
The 1,2-Benzisoxazol-3-amine,6-fluoro-, with the CAS registry number 177995-38-9, has the systematic name of 6-fluoro-1,2-benzoxazol-3-amine. It belongs to the product categories of Halide and Oxazole. And the molecular formula of the chemical is C7H5FN2O.
The characteristics of 1,2-Benzisoxazol-3-amine,6-fluoro- are as followings: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39; (8)ACD/KOC (pH 7.4): 39; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 52.05 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 38.716 cm3; (15)Molar Volume: 106.057 cm3; (16)Polarizability: 15.348×10-24cm3; (17)Surface Tension: 57.611 dyne/cm; (18)Density: 1.434 g/cm3; (19)Flash Point: 144.316 °C; (20)Enthalpy of Vaporization: 55.622 kJ/mol; (21)Boiling Point: 315.014 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc2ccc1c(onc1N)c2
(2)InChI: InChI=1/C7H5FN2O/c8-4-1-2-5-6(3-4)11-10-7(5)9/h1-3H,(H2,9,10)
(3)InChIKey: AOAYZOWGECIQOH-UHFFFAOYAF