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Benzoic acid, 3-methyl-2-nitro-, methyl ester

Benzoic acid, 3-methyl-2-nitro-, methyl ester structure

CAS No:
5471-82-9
Formula:
C9H9NO4
Chemical Name:
Benzoic acid, 3-methyl-2-nitro-, methyl ester
Synonyms:
Benzoic acid,3-methyl-2-nitro-,methyl ester;m-Toluic acid,2-nitro-,methyl ester;Methyl 3-methyl-2-nitrobenzoate;NSC 28461;2-Nitro-3-methylbenzoic acid methyl ester;3-Methyl-2-nitrobenzoic acid methyl ester
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Light brown crystalline powder

Benzoic acid, 3-methyl-2-nitro-, methyl ester Basic Attributes

Molecular Weight：

195.17

Exact Mass：

195.17

NSC Number：

28461

DSSTox ID：

DTXSID6063933

HScode：

29163990

Characteristics

PSA：

72.1

XLogP3：

Appearance：

Solid

Density：

1.3±0.1 g/cm3

Melting Point：

74 °C

Boiling Point：

286.3°C at 760 mmHg

Flash Point：

128.4±23.8 °C

Refractive Index：

1.548

Safety Information

Hazard category：

IRRITANT

safety instructions：

24/25

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501

Hazard Statements：

H302+H312+H332

GHS Classification：

|Warning|H302+H312+H332 (33.33%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 3 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Benzoic acid, 3-methyl-2-nitro-, methyl ester Use and Manufacturing

Methods of Manufacturing

Method 1: H2-Methyl-4-{1-methyl-1-[2-(4-trifluoromethylphenyl)-2H-indazol-7- yll ethylsulfanyl} phenoxyacetic Acid; Step A; Methyl 3-Methyl-2-nitrobenzoate; Add acetyl chloride (20 mL) dropwise to a suspension of commercially available 3-methyl-2-nitro-benzoic acid (13.45 g, 74.25 mmol) in methanol (200 mL) at 0°C, heat to reflux and stir for 20 h. Remove the solvents under reduced pressure and dissolve the residue in ethyl acetate (800 mL). Wash with saturated aqueous NaHC03 solution (200 mL) and brine (150 mL), dry over Na2S04 and remove the solvents under reduced pressure to provide methyl 3-methyl-2-nitrobenzoate as a white solid (12.35 g, 85percent) :'H NMR (CDC13) 8 2.36 (s, 3H), 3.89 (s, 3H), 7.40-7. 51 (m, 2H), 7.84 (m, 1H).Niraparib The synthesis of intermediate 1 is carried out in two steps, the first step (esterification reaction):The ratio of 3-methyl-2-nitrobenzoic acid and methanol to n (3-methyl-2-nitrobenzoic acid): n (methanol) = 1:Take it182g 3-methyl-2-nitrobenzoic acid, 160.2 g of methanol was placed in a flask with a reflux device, Slow heating, After 3-methyl-2-nitrobenzoic acid was completely dissolved in methanol, Add 6mL of concentrated sulfuric acid, The temperature was raised to 58 ° C to carry out the reaction, The product was 3-methyl-2-nitro-methyl formate (Niraparib intermediate 1) and water.The resulting Niraparib intermediate 1 is subjected to the second step (refined extraction):After the esterification reaction is completed, After the temperature of the reaction solution was lowered to room temperature, The pH of the solution was adjusted to neutral with sodium bicarbonate, Separating the oil phase layer in the extraction bottle, With 0.1kg / L sodium bicarbonate solution repeatedly washed to neutral, Dried over anhydrous sodium sulfate to give Intermediate 1 as Niraparib 160.04g, yield 82.2percent.

Manufacturing Info：

Benzoic acid, 3-methyl-2-nitro-, methyl ester: INACTIVE

Computed Properties

Molecular Weight:195.17
XLogP3:2
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:195.05315777
Monoisotopic Mass:195.05315777
Topological Polar Surface Area:72.1
Heavy Atom Count:14
Complexity:236
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Methyl 3-methyl-2-nitrobenzoate

CAS No.: 5471-82-9

Grade: Pharmaceutical Grade

Content: 98%

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Methyl 3-methyl-2-nitrobenzoate

CAS No.: 5471-82-9

Grade: Pharmaceutical Grade

Content: 99.00%

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Guide of Benzoic acid, 3-methyl-2-nitro-, methyl ester

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
Learn More Other Chemicals

Benzoic acid, 3-methyl-2-nitro-, methyl ester

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