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126840-15-1

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Basic Information
CAS No.: 126840-15-1
Name: 1,2-DIMETHOXYBENZENE-3,4,5,6-D4
Article Data: 3
Molecular Structure:
Molecular Structure of 126840-15-1 (1,2-DIMETHOXYBENZENE-3,4,5,6-D4)
Formula: C8H6D4O2
Molecular Weight: 142.19
Synonyms: 1,2-Dimethoxybenzene-3,4,5,6-d4;
Density: 1.035 g/cm3
Boiling Point: 206.25 °C at 760 mmHg
Flash Point: 87.222 °C
PSA: 18.46000
LogP: 1.70380
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Specification

The Benzene-1, 2, 3, 4-d4, 5, 6-dimethoxy-, with the CAS registry number 126840-15-1, is also known as 1, 2-Dimethoxybenzene-3, 4, 5, 6-d4. This chemical's molecular formula is C8H6D4O2 and molecular weight is 142.19. What's more, its systematic name is 1, 2-Dimethoxy(2H4)benzene.

Physical properties about Benzene-1, 2, 3, 4-d4, 5, 6-dimethoxy- are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.139; (6)ACD/BCF (pH 7.4): 11.139; (7)ACD/KOC (pH 5.5): 195.415; (8)ACD/KOC (pH 7.4): 195.415; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.488; (14)Molar Refractivity: 39.61 cm3; (15)Molar Volume: 137.438 cm3; (16)Polarizability: 15.703×10-24 cm3; (17)Surface Tension: 29.614 dyne/cm; (18)Density: 1.035 g/cm3; (19)Flash Point: 87.222 °C; (20)Enthalpy of Vaporization: 42.443 kJ/mol; (21)Boiling Point: 206.25 °C at 760 mmHg; (22)Vapour Pressure: 0.344 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c(c(c(c(c1[2H])OC)OC)[2H])[2H]
(2) InChI: InChI=1/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3/i3D,4D,5D,6D
(3) InChIKey: ABDKAPXRBAPSQN-LNFUJOGGEZ