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95111-49-2

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Basic Information
CAS No.: 95111-49-2
Name: 2,3,5,6-TETRABROMO-4-METHYL-4-NITRO-2,5-CYCLOHEXADIEN-1-ONE
Article Data: 5
Molecular Structure:
Molecular Structure of 95111-49-2 (2,3,5,6-TETRABROMO-4-METHYL-4-NITRO-2,5-CYCLOHEXADIEN-1-ONE)
Formula: C7H3Br4NO3
Molecular Weight: 468.722
Synonyms: 4-Methyl-4-nitro-2,3,5,6-tetrabromo-2,5-cyclohexadien-1-one;
Density: 2.66g/cm3
Melting Point: >80℃ (DEC.)
Boiling Point: 466.3°Cat760mmHg
Flash Point: 235.8°C
PSA: 62.89000
LogP: 4.13050
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Specification

The 2,3,5,6-Tetrabromo-4-methyl-4-nitro-2,5-cyclohexadien-1-one, with the cas registry number of 95111-49-2, is also called 2,5-cyclohexadien-1-one, 2,3,5,6-tetrabromo-4-methyl-4-nitro-. It is a kind of yellow-beige to light brown fine crystal powder, and the molecular formula of the chemical is C7H3Br4NO3.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.97; (4)ACD/LogD (pH 7.4): 4.97; (5)ACD/BCF (pH 5.5): 3516.14; (6)ACD/BCF (pH 7.4): 3516.14; (7)ACD/KOC (pH 5.5): 12018.99; (8)ACD/KOC (pH 7.4): 12018.99; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.89 Å2; (13)Index of Refraction: 1.706; (14)Molar Refractivity: 68.39 cm3; (15)Molar Volume: 175.6 cm3; (16)Polarizability: 27.11×10-24cm3; (17)Surface Tension: 72.6 dyne/cm; (18)Density: 2.66 g/cm3; (19)Flash Point: 235.8 °C; (20)Enthalpy of Vaporization: 72.8 kJ/mol; (21)Boiling Point: 466.3 °C at 760 mmHg; (22)Vapour Pressure: 7.17E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Br\C1=C(/Br)C(=O)C(/Br)=C(/Br)C1([N+]([O-])=O)C
(2)InChI: InChI=1/C7H3Br4NO3/c1-7(12(14)15)5(10)2(8)4(13)3(9)6(7)11/h1H3
(3)InChIKey: KKWDBDVGMIDKLP-UHFFFAOYAM