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190386-37-9

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Basic Information
CAS No.: 190386-37-9
Name: N-METHYLPYRROLE-D4
Article Data: 4
Molecular Structure:
Molecular Structure of 190386-37-9 (N-METHYLPYRROLE-D4)
Formula: C5H3D4N
Molecular Weight: 85.0855
Synonyms: 1H-Pyrrole-2,3,4,5-d4, 1-methyl-;
Density: 0.908 g/cm3
Boiling Point: 112.499 °C at 760 mmHg
Flash Point: 15 °C
PSA: 4.93000
LogP: 1.02510
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    1H-Pyrrole-2,3,4,5-d4,1-methyl- (9CI)

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    1H-Pyrrole-2,3,4,5-d4,1-methyl- (9CI)

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  • N-METHYLPYRROLE-D4

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    N-METHYLPYRROLE-D4

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  • N-Methylpyrrole-D4 (ring-D4)

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    N-Methylpyrrole-D4 (ring-D4)

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Specification

The 1H-Pyrrole-2,3,4,5-d4,1-methyl- (9CI), with the CAS registry number 190386-37-9, is also known as 1H-Pyrrole-2,3,4,5-d4, 1-methyl-. This chemical's molecular formula is C5H3D4N and molecular weight is 85.1404. What's more, its systematic name is called 1-Methyl(2H4)-1H-pyrrole.

Physical properties about 1H-Pyrrole-2,3,4,5-d4,1-methyl- (9CI) are: (1)ACD/LogP: 1.35; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.351; (4)ACD/LogD (pH 7.4): 1.351; (5)ACD/BCF (pH 5.5): 6.258; (6)ACD/BCF (pH 7.4): 6.258; (7)ACD/KOC (pH 5.5): 129.337; (8)ACD/KOC (pH 7.4): 129.337; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 4.93 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 26.805 cm3; (15)Molar Volume: 93.771 cm3; (16)Polarizability: 10.626×10-24 cm3; (17)Surface Tension: 29.855 dyne/cm; (18)Density: 0.908 g/cm3; (19)Flash Point: 15 °C; (20)Enthalpy of Vaporization: 33.652 kJ/mol; (21)Boiling Point: 112.499 °C at 760 mmHg; (22)Vapour Pressure: 25.591 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c(n(c1[2H])C)[2H])[2H]
(2) InChI: InChI=1/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3/i2D,3D,4D,5D
(3) InChIKey: OXHNLMTVIGZXSG-QFFDRWTDEX