CAS No.: 87-66-1 — Pyrogallol (焦性没食子酸（邻苯三酚）)

1. Primary Information

English name:	Pyrogallol
CAS No.:	87-66-1
Molecular formula:	C₆H₆O₃
Molecular weight:	126.11 g/mol
SMILES:	C1=CC(=C(C(=C1)O)O)O
Structural class:
Other identifiers:	1,2,3-Trihydroxybenzene acid, Pyrogallic Pyrogallic acid Pyrogallol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	80	Buy now	2-8℃	in stock	-
Kehua Intelligence	500mg	HPLC≥98%	480	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	99%	28	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	99%	51	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	99%	204	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

benzene-1,2,3-triol

4.2 InChI

InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

4.3 InChIKey

WQGWDDDVZFFDIG-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C(=C1)O)O)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 9 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.866025 0.5 0 0
M  V30 2 C 1.73205 1.11022e-16 0 0
M  V30 3 C 1.73205 -1 0 0
M  V30 4 C 0.866025 -1.5 0 0
M  V30 5 C 2.81541e-16 -1 0 0
M  V30 6 C 0 -0 0 0
M  V30 7 O -0.866025 -1.5 0 0
M  V30 8 O 0.866025 -2.5 0 0
M  V30 9 O 2.59808 -1.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 6
M  V30 2 2 1 2
M  V30 3 1 2 3
M  V30 4 2 3 4
M  V30 5 1 3 9
M  V30 6 1 4 5
M  V30 7 1 4 8
M  V30 8 2 5 6
M  V30 9 1 5 7
M  V30 END BOND
M  V30 END CTAB
M  END

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)