3-Methoxy-2-nitrobenzoic acid

HCID 78632CAS 4920-80-3

Basic information

Standard SMILES
COc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIKey
YMOMYSDAOXOCID-UHFFFAOYSA-N
Molecular formula
C8H7NO5
Average molar mass
197.14 g/mol
Monoisotopic mass
197.03242232

Names & identifiers

Preferred name
3-Methoxy-2-nitrobenzoic acid
IUPAC
3-methoxy-2-nitrobenzoic acid
English name
3-Methoxy-2-nitrobenzoic acid
Molecular formula
C8H7NO5
Molecular weight
197.14

Names & synonyms

3-Methoxy-2-nitrobenzoic acid4920-80-3Benzoic acid, 3-methoxy-2-nitro-2-Nitro-3-methoxybenzoic acidm-Anisic acid, 2-nitro-NSC 609EINECS 225-549-5YMOMYSDAOXOCID-UHFFFAOYSA-DTXSID10197718RefChem:94572DTXCID70120209Benzoic acid, 3-methoxy-2-nitro-(9CI)
Show more names
RARECHEM AL BE 0677Etamsylate Impurity 253-Methoxy-2-NitrobenzoicAci3-Methoxy-2-nitrobenzoicAcid>Benzoic acid, 3-methoxy-2-nitro-3-Methoxy-2-nitrobenzoic acid 96%
225-549-5InChI=1/C8H7NO5/c1-14-6-4-2-3-5(8(10)11)7(6)9(12)13/h2-4H,1H3,(H,10,11)YMOMYSDAOXOCID-UHFFFAOYSA-NMFCD000071433-methoxy-2-nitro-benzoic acid2-Nitro-m-anisic AcidAKOS003242115AC-28705

Database identifiers

CAS
4920-80-3
PubChem CID
78632
DTXSID
DTXSID10197718
EC Number
225-549-5
Nikkaji
J914H

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
92.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
14

Physicochemical properties

Melting point
253 · 253-257 °C (lit.)
Boiling point
334.23 °C · 334.23°C (rough estimate)
Density
1.43 · 1.430
refractive index
1.57 · 1.5700 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
soluble in Methanol

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE
dust mask type N95 (US), Eyeshields, Gloves
wgk
3
hs_code
29189900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 1 item

Uses3-Methoxy-2-nitrobenzoic acid is a white to pale beige powder and is an intermediate in the preparation of many pharmaceuticals and fragrances. Because its aromatic ring contains multiple reactive groups such as nitro and carboxyl groups, it has wide applications in the pharmaceutical and chemical industries.

Preparation methods · 1 item

PreparationDissolve 100 mL of water and an appropriate amount of NaOH, then add 6.9 g (50 mmol) of 3-methyl-2-nitrophenol. Heat to a certain temperature, then slowly add dimethyl sulfate dropwise for about 1 hour. Monitor the reaction with TLC until p-hydroxybenzoic acid reacts completely. Cool to room temperature and adjust the pH to approximately 1. When a large amount of white solid precipitates, filter, wash three times with deionized water, dry, and weigh. The experiment uses a batch reaction method, and the system is a gas-liquid two-phase catalytic system. A quartz glass oxidation vessel is used as the reaction apparatus, air as the oxidant, and cobalt naphthenate as the catalyst. Before the reaction begins, 3-methoxy-2-nitrotoluene and the catalyst are evenly added to the reaction vessel, and the vessel is tightened, all valves are closed, and a pressure test is performed. An appropriate amount of nitrogen is introduced into the reaction vessel, and the valves are closed, displaying a certain pressure value. Wait half an hour and observe whether the pressure gauge reading decreases. If the container is sealed, release the gas and begin heating, while gradually increasing the stirring rate of the oxidation vessel. After the set reaction conditions are met, air is introduced into the oxidation reactor at a set flow rate. To prevent the liquid from evaporating and being carried away by the air, a reflux condenser is installed externally. To maintain temperature stability, a heating mantle is used to regulate the temperature outside the quartz glass stirred reactor. At the end of the reaction, the liquid is discharged through the lower outlet of the quartz glass oxidation reactor. After the reaction liquid cools, the middle portion is collected for analysis. The target compound, 3-methoxy-2-nitrobenzoic acid, is obtained.

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
上海赫文斯化工有限公司15721252604 17321035817 · [email protected]

Related reactions

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