CAS No.: 2800-80-8 — Bromophenol red (-)

1. Primary Information

English name:	Bromophenol red
CAS No.:	2800-80-8
Molecular formula:	C₁₉H₁₂BR₂O₅S
Molecular weight:	512.2 g/mol
SMILES:	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C=C3)O)Br)C4=CC(=C(C=C4)O)Br
Structural class:
Other identifiers:	bromophenol red bromophenol red, 76Br-labeled bromophenol red, 77Br-labeled bromophenol red, 82Br-labeled

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100ml	5.0-6.8	88	RT,避光,12个月	in stock	-
Kehua Intelligence	1g	IND	48	RT	in stock	-
Kehua Intelligence	5g	IND	152	RT	in stock	-
Kehua Intelligence	25g	IND	544	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 39 42 0 0 0 0 0 0 0999 V2000 -4.8633 0.1753 -1.7192 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9712 4.6036 1.6473 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 -2.0493 -1.7238 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4865 -0.7829 -1.6093 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 -1.6742 -2.5608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -3.2698 -1.9093 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -1.5786 0.8474 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3651 5.3226 -0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -0.2655 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3306 -0.9980 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -1.9886 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 -0.6141 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 1.2452 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6416 -0.7715 1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -2.7622 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -0.1511 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 2.1018 0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.3958 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 1.7628 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6394 -1.5406 2.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -2.5290 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -0.4692 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 3.4724 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -1.7139 1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 3.1333 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 -1.2506 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 3.9882 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 -0.0104 2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -3.5160 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 0.4559 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9614 1.7156 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7704 -1.7929 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 1.1182 -1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 -1.3687 3.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1025 -3.1118 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -2.3255 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 3.5201 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 -2.1233 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 5.4840 -0.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 7 26 1 0 0 0 0 7 38 1 0 0 0 0 8 27 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 1 0 0 0 0 16 30 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 24 2 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 24 26 1 0 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-bromo-4-[3-(3-bromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol

4.2 InChI

InChI=1S/C19H12Br2O5S/c20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19/h1-10,22-23H

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)

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)