1,3,5-Tris(3-bromophenyl)benzene
Properties
- Molecular formula
- C24H15Br3
- Molar mass
- 543.10 g/mol
- Exact mass
- 539.8724 Da
- logP
- 8.98Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 3
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
96761-85-2SMILES
C1=CC(=CC(=C1)Br)C2=CC(=CC(=C2)C3=CC(=CC=C3)Br)C4=CC(=CC=C4)BrInChIKey
JKCQADHKVQXKFF-UHFFFAOYSA-NInChI
InChI=1S/C24H15Br3/c25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18/h1-15HCharacterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.20 (s, 3H), 7.91 (t, J = 1.6 Hz, 3H), 7.69 (dt, J = 7.7, 1.6 Hz, 3H), 7.64 (dt, J = 7.7, 1.6 Hz, 3H), 7.48 (t, J = 7.7 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.6, 142.4, 131.1, 130.8, 130.7, 126.3, 125.2, 123.5.[M + H]+
[M + H]+ Calcd for C24H16Br3 540.8797[M + Na]+
[M + Na]+ Calcd for C24H15Br3Na 562.8616[M − H]−
[M − H]− Calcd for C24H14Br3 538.8651Elemental analysis
Anal. Calcd for C24H15Br3: C, 53.08; H, 2.78.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1,3,5-Tris(3-bromophenyl)benzene
Similar compounds
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3-Bromobiphenyl2113-57-776 % similar
1-Bromo-3-(4-phenylphenyl)benzene1762-87-473 % similar
3-Bromo-3′-chloro-1,1′-biphenyl844856-42-467 % similar
3-Bromo-4'-chloro-1,1'-biphenyl164334-69-464 % similar
1-Bromo-3,5-diphenylbenzene103068-20-864 % similar
1,3-Dibromobenzene108-36-163 % similar
2-(3'-Bromo-[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine1606981-69-463 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.