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17767-94-1

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Basic Information
CAS No.: 17767-94-1
Name: PYRROLE-2,3,4,5-D4
Article Data: 7
Molecular Structure:
Molecular Structure of 17767-94-1 (PYRROLE-2,3,4,5-D4)
Formula: C4HD4N
Molecular Weight: 71.0586
Synonyms: Pyrrole-2,3,4,5-d4;
Density: 1.05 g/cm3
Boiling Point: 129.76 °C at 760 mmHg
Flash Point: 33.333 °C
PSA: 15.79000
LogP: 1.01470
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Specification

The 1H-Pyrrole-2,3,4,5-d4, with the CAS registry number 17767-94-1, is also known as Pyrrole-2,3,4,5-d4. This chemical's molecular formula is C4HD4N and molecular weight is 71.1138. What's more, its systematic name is called (2,3,4,5-2H4)-1H-Pyrrole.

Physical properties about 1H-Pyrrole-2,3,4,5-d4 are: (1)ACD/LogP: 0.85; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.845; (4)ACD/LogD (pH 7.4): 0.845; (5)ACD/BCF (pH 5.5): 2.584; (6)ACD/BCF (pH 7.4): 2.584; (7)ACD/KOC (pH 5.5): 68.671; (8)ACD/KOC (pH 7.4): 68.671; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 15.79 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 20.686 cm3; (15)Molar Volume: 67.756 cm3; (16)Surface Tension: 36.799 dyne/cm; (17)Density: 1.05 g/cm3; (18)Flash Point: 33.333 °C; (19)Enthalpy of Vaporization: 38.75 kJ/mol; (20)Boiling Point: 129.76 °C at 760 mmHg; (21)Vapour Pressure: 12.234 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c([nH]c1[2H])[2H])[2H]
(2) InChI: InChI=1/C4H5N/c1-2-4-5-3-1/h1-5H/i1D,2D,3D,4D
(3) InChIKey: KAESVJOAVNADME-RHQRLBAQER