Methyl 4-chloro-2-nitrobenzoate

Base Information

• Chemical Name: Methyl 4-chloro-2-nitrobenzoate
• CAS No.: 42087-80-9
• Molecular Formula: C8H6ClNO4
• Molecular Weight: 215.593
• Hs Code.: 2916399090
• European Community (EC) Number: 255-654-1
• NSC Number: 17028
• UNII: UCG337W522
• DSSTox Substance ID: DTXSID9022289
• Nikkaji Number: J208.227F
• Wikidata: Q27291020
• Mol file: 42087-80-9.mol

Synonyms:METHYL 4-CHLORO-2-NITROBENZOATE;42087-80-9;METHYL4-CHLORO-2-NITROBENZOATE;4-Chloro-2-nitrobenzoic acid methyl ester;EINECS 255-654-1;NSC 17028;2-Nitro-4-chlorobenzoic acid methyl ester;UNII-UCG337W522;Benzoic acid, 4-chloro-2-nitro-, methyl ester;UCG337W522;MFCD00007213;NSC-17028;NSC17028;SCHEMBL1315721;DTXSID9022289;AKOS008908808;METHYL 2-NITRO-4-CHLOROBENZOATE;Methyl 4-chloro-2-nitrobenzoate, 99%;AC-26028;SY112082;LS-184978;CS-0150880;FT-0628624;A20234;D89331;Q27291020

Chemical Property of Methyl 4-chloro-2-nitrobenzoate

Chemical Property:

• Vapor Pressure: 0.00277mmHg at 25°C
• Melting Point: 43-45 °C(lit.)
• Refractive Index: 1.568
• Boiling Point: 285.6 °C at 760 mmHg
• Flash Point: 126.5 °C
• PSA: 72.12000
• Density: 1.426 g/cm³
• LogP: 2.55800
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 214.9985354
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

99.9% ^*data from raw suppliers

Methyl 4-Chloro-2-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36:Wear suitable prot

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]

Technology Process of Methyl 4-chloro-2-nitrobenzoate

There total 3 articles about Methyl 4-chloro-2-nitrobenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

4-chloro-2-nitro-benzoic acid (6280-88-2) + dimethyl sulfate (77-78-1) → methyl 4-chloro-2-nitrobenzoate (42087-80-9)

Guidance literature:

With potassium carbonate; In acetone; for 0.5h; Heating;

DOI:10.1016/S0968-0896(99)00101-7

Reference yield: 90.0%

methanol (67-56-1) + 4-chloro-2-nitro-benzoic acid (6280-88-2) → methyl 4-chloro-2-nitrobenzoate (42087-80-9)

Guidance literature:

With thionyl chloride; for 6h;

Reference yield:

methyl iodide (74-88-4) → methyl 4-chloro-2-nitrobenzoate (42087-80-9)

Guidance literature:

upstream raw materials:

4-chloro-2-nitro-benzoic acid

dimethyl sulfate

methyl iodide

methanol

Downstream raw materials:

6-chloro-3-hydroxybenzo[b]thiophene-2-carboxylic acid

6-chloro-3-hydroxybenzo[b]thiophene-2-carboxylic acid methyl ester

methyl 4-(((tert-butoxycarbonyl)amino)methyl)-2-nitrobenzoate

methyl 4-(dimethylamino)-2-nitrobenzoate

Refernces

• 1、 Sch?fer, Pascal M.,McKeown, Paul,Fuchs, Martin,Rittinghaus, Ruth D.,Hermann, Alina,Henkel, Johanna,Seidel, Sebastian,Roitzheim, Christoph,Ksiazkiewicz, Agnieszka N.,Hoffmann, Alexander,Pich, Andrij,Jones, Matthew D.,Herres-Pawlis, Sonja. "Tuning a robust system: N,O zinc guanidine catalysts for the ROP of lactide". . p. 6071 - 6082. Retrieved 2019/05/17.
• 2、 Kondo, Kazumi,Ogawa, Hidenori,Yamashita, Hiroshi,Miyamoto, Hisashi,Tanaka, Michinori,Nakaya, Kenji,Kitano, Kazuyoshi,Yamamura, Yoshitaka,Nakamura, Shigeki,Onogawa, Toshiyuki,Mori, Toyoki,Tominaga, Michiaki. "7-Chloro-5-hydroxy-1-[2-methyl-4-(2-methylbenzoylamino)benzoyl]-2,3,4,5- tetrahydro-1H-1-benzazepine (OPC-41061): A potent, orally active nonpeptide arginine vasopressin V2 receptor antagonist". . p. 1743 - 1754. Retrieved 2007/10/03.