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| CAS No.: | 82419-33-8 |
|---|---|
| Name: | 7,8-DIFLUORO-2,3-DIHYDRO-3-METHYL-4H-BENZOXAZINE |
| Molecular Structure: | |
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| Formula: | C9H9F2NO |
| Molecular Weight: | 185.173 |
| Synonyms: | 7,8-Difluoro-3-methyl-2,3-dihydro-4H-1,4-benzoxazine;7,8-Difluoro-3-methyl-3,4-dihydro-2H-benz[1,4]oxazine;7,8-Difluoro-2,3-dihydro-3-methyl-4H-[1,4]benzoxazine; |
| Density: | 1.22 g/cm3 |
| Boiling Point: | 240.267 °C at 760 mmHg |
| Flash Point: | 99.11 °C |
| PSA: | 21.26000 |
| LogP: | 2.29560 |
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- Total:18 Page 1 of 1 1
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Specification
The 2H-1,4-Benzoxazine,7,8-difluoro-3,4-dihydro-3-methyl-, with the CAS registry number 82419-33-8, has the systematic name and IUPAC name of 7,8-difluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine. It belongs to the product category of sulfonyl compound. And the molecular formula of the chemical is C9H9F2NO.
The characteristics of 2H-1,4-Benzoxazine,7,8-difluoro-3,4-dihydro-3-methyl- are as followings: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 106; (6)ACD/BCF (pH 7.4): 107; (7)ACD/KOC (pH 5.5): 972; (8)ACD/KOC (pH 7.4): 989; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 21.26 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 43.464 cm3; (15)Molar Volume: 151.75 cm3; (16)Polarizability: 17.231×10-24cm3; (17)Surface Tension: 33.272 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 99.11 °C; (20)Enthalpy of Vaporization: 47.718 kJ/mol; (21)Boiling Point: 240.267 °C at 760 mmHg; (22)Vapour Pressure: 0.038 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc2ccc1c(OCC(N1)C)c2F
(2)InChI: InChI=1/C9H9F2NO/c1-5-4-13-9-7(12-5)3-2-6(10)8(9)11/h2-3,5,12H,4H2,1H3
(3)InChIKey: BVHSAZFNVBBGNX-UHFFFAOYAE