3,3''-Dibromo-1,1':3',1''-terphenyl
Properties
- Molecular formula
- C18H12Br2
- Molar mass
- 388.10 g/mol
- Exact mass
- 385.9306 Da
- logP
- 6.55Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 2
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
95962-62-2SMILES
C1=CC(=CC(=C1)C2=CC(=CC=C2)Br)C3=CC(=CC=C3)BrInChIKey
FGKHIPSLESGJNR-UHFFFAOYSA-NInChI
InChI=1S/C18H12Br2/c19-17-8-2-6-15(11-17)13-4-1-5-14(10-13)16-7-3-9-18(20)12-16/h1-12HCharacterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (t, J = 1.6 Hz, 1H), 7.91 (t, J = 1.6 Hz, 2H), 7.83 (m, J = 7.7, 1.6 Hz, 2H), 7.76 (m, J = 7.7 Hz, 1H), 7.69 (dt, J = 7.7, 1.6 Hz, 2H), 7.64 (dt, J = 7.7, 1.6 Hz, 2H), 7.48 (t, J = 7.7 Hz, 2H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 143.6, 141.9, 131.1, 130.8, 130.7, 129.4, 126.3, 126.3, 126.2, 123.5.[M + H]+
[M + H]+ Calcd for C18H13Br2 386.9379[M + Na]+
[M + Na]+ Calcd for C18H12Br2Na 408.9198[M − H]−
[M − H]− Calcd for C18H11Br2 384.9233Elemental analysis
Anal. Calcd for C18H12Br2: C, 55.71; H, 3.12.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 3,3''-Dibromo-1,1':3',1''-terphenyl
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Tanimoto similarity of circular fingerprints over the whole catalogue.