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5172-16-7

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Basic Information
CAS No.: 5172-16-7
Name: 2-METHYL-D3-1,4-NAPHTHOQUINONE
Article Data: 2
Molecular Structure:
Molecular Structure of 5172-16-7 (2-METHYL-D3-1,4-NAPHTHOQUINONE)
Formula: C11H5D3O2
Molecular Weight: 175.2
Synonyms: 2-METHYL-D3-1,4-NAPHTHOQUINONE;(2-Methyl-D3-1,4-naphthoquinone, Menadione)
Density: 1.247 g/cm3
Boiling Point: 304.498 °C at 760 mmHg
Flash Point: 113.801 °C
PSA: 34.14000
LogP: 2.01190
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Specification

The 2-(Methyl-D3)-1,4-naphthoquinone with the cas number 5172-16-7 is also called 1,4-naphthalenedione, 2-(methyl-d_3_)-. The product's category is Vitamins - Deuterated. Its molecular formula is C11H5D3O2. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.988; (4)ACD/LogD (pH 7.4): 1.988; (5)ACD/BCF (pH 5.5): 19.085; (6)ACD/BCF (pH 7.4): 19.085; (7)ACD/KOC (pH 5.5): 287.297; (8)ACD/KOC (pH 7.4): 287.297; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14Å2; (13)Index of Refraction: 1.593; (14)Molar Refractivity: 47.608 cm3; (15)Molar Volume: 140.535 cm3; (16)Polarizability: 18.873×10-24cm3; (17)Surface Tension: 46.442 dyne/cm; (18)Enthalpy of Vaporization: 54.487 kJ/mol; (19)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])C1=CC(=O)c2ccccc2C1=O
(2)InChI: InChI=1/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3/i1D3
(3)InChIKey: MJVAVZPDRWSRRC-FIBGUPNXEV