CAS No.29102-67-8,3,3'',5,5''-Tetrabromo-5'-(3,5-dibromophenyl)-1,1':3',1''-terphenyl Suppliers

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Basic Information

Molecular Structure:
CAS No.:	29102-67-8
Name:	3,3'',5,5''-Tetrabromo-5'-(3,5-dibromophenyl)-1,1':3',1''-terphenyl
Article Data:	5

Formula:	C₂₄H₁₂Br₆
Molecular Weight:	773.60
Synonyms:	3,3'',5,5''-Tetrabromo-5'-(3,5-dibromophenyl)-1,1':3',1''-terphenyl;
EINECS:	1312995-182-4
Density:	2.039 g/cm³
Melting Point:	315°C(lit.)
Boiling Point:	623.1 °C at 760 mmHg
Flash Point:	316.4 °C
PSA:	0.00000
LogP:	11.26260

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Specification

The 1,3,5-Tris(3,5-dibromophenyl)benzene, with the CAS registry number 29102-67-8, is also known as 3,3'',5,5''-Tetrabromo-5'-(3,5-dibromophenyl)-1,1':3',1''-terphenyl. This chemical's molecular formula is C₂₄H₁₂Br₆ and molecular weight is 773.60. What's more, its IUPAC name is the same with its product name.

Physical properties about 1,3,5-Tris(3,5-dibromophenyl)benzene are: (1)ACD/LogP: 12.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.28; (4)ACD/LogD (pH 7.4): 12.28; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.69; (14)Molar Refractivity: 146.16 cm³; (15)Molar Volume: 382.3 cm³; (16)Surface Tension: 52.7 dyne/cm; (17)Density: 2.039 g/cm³; (18)Flash Point: 316.4 °C; (19)Enthalpy of Vaporization: 88.91 kJ/mol; (20)Boiling Point: 623.1 °C at 760 mmHg; (21)Vapour Pressure: 8.97E-15 mmHg at 25 °C.

Preparation of 1,3,5-Tris(3,5-dibromophenyl)benzene: this chemical can be prepared by 1-(3,5-Dibromo-phenyl)-ethanone. This reaction needs reagents H₂SO₄, K₂S₂O₇ at temperature of 180 °C. The reaction time is 12 hours. The yield is 35 %.

1,3,5-Tris(3,5-dibromophenyl)benzene can be prepared by 1-(3,5-Dibromo-phenyl)-ethanone.

Uses of 1,3,5-Tris(3,5-dibromophenyl)benzene: it is used to produce other chemicals. For example, it can react with 4-(3',5'-Di-tert-butyl-4'-acetoxyphenyl)styrene to get 1,3,5-Tris[3',5'-di[4''-(3''',5'''-di-tert-butyl-4'''-acetoxyphenyl)styryl]phenyl]benzene. The reaction occurs with reagents Pd(OAc)₂, tri-o-tolylphosphine, Et₃N and solvent dimethylformamide at temperature of 90 °C. The reaction time is 18 hours. The yield is 61 %.

1,3,5-Tris(3,5-dibromophenyl)benzene can react with 4-(3',5'-Di-tert-butyl-4'-acetoxyphenyl)styrene to get 1,3,5-Tris[3',5'-di[4''-(3''',5'''-di-tert-butyl-4'''-acetoxyphenyl)styryl]phenyl]benzene.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc4cc(c3cc(c1cc(Br)cc(Br)c1)cc(c2cc(Br)cc(Br)c2)c3)cc(Br)c4
(2) InChI: InChI=1S/C24H12Br6/c25-19-4-16(5-20(26)10-19)13-1-14(17-6-21(27)11-22(28)7-17)3-15(2-13)18-8-23(29)12-24(30)9-18/h1-12H
(3) InChIKey: VBMGLVNBADCRDN-UHFFFAOYSA-N