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3460-25-1

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Basic Information
CAS No.: 3460-25-1
Name: 1-CHLORO-3,4,5-TRIBROMOBENZENE
Article Data: 1
Molecular Structure:
Molecular Structure of 3460-25-1 (1-CHLORO-3,4,5-TRIBROMOBENZENE)
Formula: C6H2Br3Cl
Molecular Weight: 349.247
Synonyms: 1,2,3-Tribromo-5-chlorobenzene;3,4,5-Tribromochlorobenzene;
Density: 2.329 g/cm3
Boiling Point: 308.014 °C at 760 mmHg
Flash Point: 151.42 °C
PSA: 0.00000
LogP: 4.62750
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Specification

The Benzene,1,2,3-tribromo-5-chloro-, with the CAS registry number 3460-25-1, is also known as 3,4,5-Tribromochlorobenzene. It belongs to the product categories of Bromine Compounds; Chlorine Compounds. This chemical's molecular formula is C6H2Br3Cl and molecular weight is 349.25. What's more, its systematic name is 1,2,3-tribromo-5-chlorobenzene. 

Physical properties of Benzene,1,2,3-tribromo-5-chloro- are: (1)ACD/LogP: 4.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/BCF (pH 5.5): 2027; (5)ACD/KOC (pH 5.5): 8103; (6)Index of Refraction: 1.643; (7)Molar Refractivity: 54.218 cm3; (8)Molar Volume: 149.938 cm3; (9)Surface Tension: 47.985 dyne/cm; (10)Density: 2.329 g/cm3; (11)Flash Point: 151.42 °C; (12)Enthalpy of Vaporization: 52.676 kJ/mol; (13)Boiling Point: 308.014 °C at 760 mmHg; (14)Vapour Pressure: 0.001 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-chloro-aniline at the temperature of 50 °C. This reaction will need reagent Br2/tert-butyl nitrite and solvent acetonitrile with the reaction time of 15 min. The yield is about 86%.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(Br)c(Br)c(Br)c1
(2)InChI: InChI=1S/C6H2Br3Cl/c7-4-1-3(10)2-5(8)6(4)9/h1-2H
(3)InChIKey: LFFJEPXOSKOCRR-UHFFFAOYSA-N