CAS No.: 1533-45-5 — 2,2'-(1,2-Ethenediyldi-4,1-phenylene)bisbenzoxazole (4,4′-双(2-苯并噁唑基)二苯乙烯)

1. Primary Information

English name:	2,2'-(1,2-Ethenediyldi-4,1-phenylene)bisbenzoxazole
CAS No.:	1533-45-5
Molecular formula:	C₂₈H₁₈N₂O₂
Molecular weight:	414.5 g/mol
SMILES:	C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
Structural class:
Other identifiers:	2,2'-(vinylenedi-4-phenylene)bis(benzoxazole) 2,2'-(vinylenedi-p-phenylene)bis(benzoxazole)

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥97%	160	2-8℃	in stock	-
Kehua Intelligence	25g	97%	28	2-8℃	in stock	-
Kehua Intelligence	100g	97%	89	2-8℃	in stock	-
Kehua Intelligence	500g	97%	352	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 50 55 0 0 0 0 0 0 0999 V2000 -6.7939 -0.9781 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 0.9781 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8215 1.1576 -0.3978 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8256 -1.1577 -0.3977 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6682 -0.0446 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 0.0437 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1020 0.1140 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 -0.1137 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 -0.3471 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 0.3479 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0966 -0.5768 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 0.5772 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1096 0.7303 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 -0.7299 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 -1.2516 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 1.2510 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8538 1.0101 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -1.0107 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -1.4038 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 1.4028 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 0.8578 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 -0.8590 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4494 -0.5083 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4473 0.5064 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2298 -1.3155 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2329 1.3164 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3421 1.3769 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3463 -1.3761 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4511 -0.6561 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4545 0.6575 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5088 0.6632 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5128 -0.6619 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 -2.0964 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 2.0964 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 1.9581 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2763 -1.9590 -0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -2.3497 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 2.3505 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 1.6968 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 -1.7005 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -1.5425 -0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 1.5390 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1742 -2.3352 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1770 2.3362 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3987 2.3987 -0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 -2.3979 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3757 -1.1798 0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3789 1.1816 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4760 1.1440 -0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4802 -1.1423 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 7 2 0 0 0 0 3 13 1 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 9 19 2 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 20 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 2 0 0 0 0 12 14 1 0 0 0 0 12 26 2 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 32 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-[4-[(E)-2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole

4.2 InChI

InChI=1S/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H/b10-9+

4.3 InChIKey

ORACIQIJMCYPHQ-MDZDMXLPSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5

4.5 Isomeric SMILES

C1=CC=C2C(=C1)N=C(O2)C3=CC=C(C=C3)/C=C/C4=CC=C(C=C4)C5=NC6=CC=CC=C6O5

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)