CAS No.: 149-91-7 — Gallic Acid (没食子酸)

1. Primary Information

English name:	Gallic Acid
CAS No.:	149-91-7
Molecular formula:	C₇H₆O₅
Molecular weight:	170.12 g/mol
SMILES:	C1=C(C=C(C(=C1O)O)O)C(=O)O
Structural class:
Other identifiers:	3,4,5-Trihydroxybenzoic Acid Acid, Gallic Gallic Acid

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	40	Buy now	2-8℃	in stock	-
Kehua Intelligence	100mg	HPLC≥98%	128	Buy now	2-8℃	in stock	-
Kehua Intelligence	200mg	HPLC≥98%	240	Buy now	2-8℃	in stock	-
Kehua Intelligence	25g	AR，98.5%	24	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	AR，98.5%	48	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	AR，98.5%	128	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3,4,5-trihydroxybenzoic acid

4.2 InChI

InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)

4.3 InChIKey

LNTHITQWFMADLM-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)O

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866025 -0.5 0 0
M  V30 2 C -1.73205 -6.10623e-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 -5.69986e-16 1 0 0
M  V30 6 C 0 0 0 0
M  V30 7 O 0.866025 -0.5 0 0
M  V30 8 O 0.866025 1.5 0 0
M  V30 9 O -0.866025 2.5 0 0
M  V30 10 C -2.59808 -0.5 0 0
M  V30 11 O -3.4641 -6.10623e-16 0 0
M  V30 12 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 1 2 10
M  V30 5 2 3 4
M  V30 6 1 4 5
M  V30 7 1 4 9
M  V30 8 2 5 6
M  V30 9 1 5 8
M  V30 10 1 6 7
M  V30 11 2 10 11
M  V30 12 1 10 12
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)