CAS No.: 91-64-5 — Coumarin (香豆素)

1. Primary Information

English name:	Coumarin
CAS No.:	91-64-5
Molecular formula:	C₉H₆O₂
Molecular weight:	146.14 g/mol
SMILES:	C1=CC=C2C(=C1)C=CC(=O)O2
Structural class:
Other identifiers:	1,2-benzopyrone 5,6-benzo-alpha-pyrone coumarin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	20mg	HPLC≥98%	50	Buy now	2-8℃	in stock	-
Kehua Intelligence	100mg	HPLC≥98%	192	Buy now	2-8℃	in stock	-
Kehua Intelligence	100g	高纯，98%	36	Buy now	2-8℃	in stock	-
Kehua Intelligence	500g	高纯，98%	84	Buy now	2-8℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

chromen-2-one

4.2 InChI

InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

4.3 InChIKey

ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC=C2C(=C1)C=CC(=O)O2

4.5 Isomeric SMILES

4.6 SDF file

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.59808 1.5 0 0
M  V30 2 C 2.59808 0.5 0 0
M  V30 3 C 1.73205 -2.22045e-16 0 0
M  V30 4 C 0.866025 0.5 0 0
M  V30 5 C 0.866025 1.5 0 0
M  V30 6 C 1.73205 2 0 0
M  V30 7 C 7.77156e-16 2 0 0
M  V30 8 C -0.866025 1.5 0 0
M  V30 9 C -0.866025 0.5 0 0
M  V30 10 O -1.73205 -1.11022e-16 0 0
M  V30 11 O 0 -0 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 4 11
M  V30 6 1 4 5
M  V30 7 2 5 6
M  V30 8 1 5 7
M  V30 9 2 7 8
M  V30 10 1 8 9
M  V30 11 2 9 10
M  V30 12 1 9 11
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)