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53906-84-6

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Basic Information
CAS No.: 53906-84-6
Name: 2-bromo-1,3-dimethyl-5-nitrobenzene
Article Data: 9
Molecular Structure:
Molecular Structure of 53906-84-6 (2-bromo-1,3-dimethyl-5-nitrobenzene)
Formula: C8H8BrNO2
Molecular Weight: 230.061
Synonyms: 2-Bromo-1,3-dimethyl-5-nitrobenzene;4-Bromo-3,5-dimethylnitrobenzene;
Density: 1.533 g/cm3
Boiling Point: 301.5 °C at 760 mmHg
Flash Point: 136.2 °C
PSA: 45.82000
LogP: 3.49730
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Specification

The Benzene, 2-bromo-1, 3-dimethyl-5-nitro-, with the CAS registry number 53906-84-6, is also known as 4-Bromo-3, 5-dimethylnitrobenzene. This chemical's molecular formula is C8H8BrNO2 and molecular weight is 230.0586. What's more, its systematic name is 2-Bromo-1, 3-dimethyl-5-nitrobenzene.

Physical properties about Benzene, 2-bromo-1, 3-dimethyl-5-nitro- are: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 255.46; (6)ACD/BCF (pH 7.4): 255.46; (7)ACD/KOC (pH 5.5): 1839.77; (8)ACD/KOC (pH 7.4): 1839.77; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 50.13 cm3; (15)Molar Volume: 150 cm3; (16)Polarizability: 19.87×10-24 cm3; (17)Surface Tension: 45 dyne/cm; (18)Density: 1.533 g/cm3; (19)Flash Point: 136.2 °C; (20)Enthalpy of Vaporization: 52 kJ/mol; (21)Boiling Point: 301.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00187 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1c(cc([N+]([O-])=O)cc1C)C
(2) InChI: InChI=1/C8H8BrNO2/c1-5-3-7(10(11)12)4-6(2)8(5)9/h3-4H,1-2H3
(3) InChIKey: MDIUQZPRHOZKMG-UHFFFAOYAN