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529509-58-8

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Basic Information
CAS No.: 529509-58-8
Name: 6,6-Difluorohexahydro-1H-1,4-diazepine
Article Data: 2
Molecular Structure:
Molecular Structure of 529509-58-8 (6,6-Difluorohexahydro-1H-1,4-diazepine)
Formula: C5H10F2N2
Molecular Weight: 136.145
Synonyms: 6, 6-Difluoro[1, 4]diazepane;
Density: 1.142 g/cm3
Boiling Point: 167.501 °C at 760 mmHg
Flash Point: 55.103 °C
PSA: 24.06000
LogP: 0.47210
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Specification

The 6, 6-Difluoro-1, 4-diazepane, with the CAS registry number of 529509-58-8, is also known as 6, 6-Difluoro[1, 4]diazepane. This chemical's molecular formula is C5H10F2N2 and molecular weight is 136.1431. What's more, its systematic name is called 6, 6-Difluoro-1, 4-diazepane.

Physical properties about 6, 6-Difluoro-1, 4-diazepane are: (1)ACD/LogP: -1.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 6; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 24.06 Å2; (13)Index of Refraction: 1.428; (14)Molar Refractivity: 30.698 cm3; (15)Molar Volume: 119.2 cm3; (16)Surface Tension: 26.994 dyne/cm; (17)Density: 1.142 g/cm3; (18)Flash Point: 55.103 °C; (19)Enthalpy of Vaporization: 40.396 kJ/mol; (20)Boiling Point: 167.501 °C at 760 mmHg; (21)Vapour Pressure: 1.695 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: FC1(F)CNCCNC1
(2) InChI: InChI=1/C5H10F2N2/c6-5(7)3-8-1-2-9-4-5/h8-9H,1-4H2
(3) InChIKey: QETGEMJXBQDLPF-UHFFFAOYAR