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141801-46-9

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Basic Information
CAS No.: 141801-46-9
Name: ACETANILIDE-D6
Molecular Structure:
Molecular Structure of 141801-46-9 (ACETANILIDE-D6)
Formula: C8H3D6NO
Molecular Weight: 141.2
Synonyms: N-deuterio-N-(2,3,4,5,6-pentadeuteriophenyl)acetamide;
Density: 1.153 g/cm3
Melting Point: 112-115 °C
Boiling Point: 304.5 °C at 760 mmHg
Flash Point: 173.946 °C
Appearance: White crystalline solid
PSA: 32.59000
LogP: 2.29450
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Specification

The Acetanilide-D6, with the CAS registry number 141801-46-9, belongs to the product categories of Aromatics Compounds; Aromatics; Isotope Labeled Compounds. This chemical's molecular formula is C8H3D6NO. Its systematic name is called N-deuterio-N-(2,3,4,5,6-pentadeuteriophenyl)acetamide.

Physical properties of Acetanilide-D6: (1)ACD/LogP: 1.24; (2)ACD/LogD (pH 5.5): 1.241; (3)ACD/LogD (pH 7.4): 1.241; (4)ACD/BCF (pH 5.5): 5.167; (5)ACD/BCF (pH 7.4): 5.167; (6)ACD/KOC (pH 5.5): 112.761; (7)ACD/KOC (pH 7.4): 112.762; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Index of Refraction: 1.576; (12)Molar Refractivity: 40.525 cm3; (13)Molar Volume: 122.516 cm3; (14)Surface Tension: 41.529 dyne/cm; (15)Density: 1.153 g/cm3; (16)Flash Point: 173.946 °C; (17)Enthalpy of Vaporization: 54.487 kJ/mol; (18)Boiling Point: 304.5 °C at 760 mmHg; (19)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]c1c(c(c(c(c1[2H])[2H])N([2H])C(=O)C)[2H])[2H]
(2)InChI: InChI=1/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)/i2D,3D,4D,5D,6D/hD
(3)InChIKey: FZERHIULMFGESH-TYSUPAQWEK