CAS No.: 40256-81-3 — Methyl 3-chloro-4-hydroxy-5-nitrobenzoate (3-氯-4-羟基-5-硝基苯甲酸甲酯)

1. Primary Information

English name:	Methyl 3-chloro-4-hydroxy-5-nitrobenzoate
CAS No.:	40256-81-3
Molecular formula:	C₈H₆ClNO₅
Molecular weight:	231.59 g/mol
SMILES:	COC(=O)C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	98%	72	RT	in stock	-
Kehua Intelligence	5g	98%	288	RT	in stock	-
Kehua Intelligence	25g	98%	1200	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 21 21 0 0 0 0 0 0 0999 V2000 1.4494 3.4142 -0.2148 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0331 0.8823 -0.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 -1.0512 -0.3934 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 0.9594 0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -2.2707 -1.0014 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4130 -2.1347 1.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0063 -1.7184 0.0776 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0813 0.3373 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 -0.5811 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -0.7655 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.7062 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 1.6246 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 1.8092 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5208 0.1449 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2968 -1.3565 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -1.7746 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2186 2.4853 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 1.8355 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4365 -2.3348 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8516 -0.6086 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6623 -1.4021 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 M CHG 2 5 -1 7 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

methyl 3-chloro-4-hydroxy-5-nitrobenzoate

4.2 InChI

InChI=1S/C8H6ClNO5/c1-15-8(12)4-2-5(9)7(11)6(3-4)10(13)14/h2-3,11H,1H3

4.3 InChIKey

AXSBTIAHZUQRMI-UHFFFAOYSA-N

4.4 Canonical SMILES

COC(=O)C1=CC(=C(C(=C1)Cl)O)[N+](=O)[O-]

4.5 Isomeric SMILES

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)