Cas no 90971-88-3 (Methyl 2-bromo-5-methylbenzoate)

Methyl 2-bromo-5-methylbenzoate structure
90971-88-3 structure
Product Name:Methyl 2-bromo-5-methylbenzoate
CAS No:90971-88-3
MF:C9H9BrO2
MW:229.070562124252
MDL:MFCD00144764
CID:799049
PubChem ID:15110996
Update Time:2024-10-26

Methyl 2-bromo-5-methylbenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 2-bromo-5-methylbenzoate
    • Benzoic acid,2-bromo-5-methyl-, methyl ester
    • 2-Bromo-5-methylbenzoic acid methyl ester
    • BENZOIC ACID, 2-BROMO-5-METHYL-, METHYL ESTER
    • 2-Bromo-5-methyl-benzoic acid methyl ester
    • PYRAZCQFEMNXJA-UHFFFAOYSA-N
    • methyl 2-bromo-5-methyl-benzoate
    • AS03640
    • 2-Bromo-5-methylbenzoic acid, methyl ester
    • V8956
    • 2-Bromo-5-methyl- Benzoic acid methyl ester
    • ST24025222
    • m-Toluic acid, 6-bromo-, methyl ester (7CI)
    • AKOS015834891
    • DA-17414
    • A1-00236
    • DS-15678
    • CS-0046810
    • 90971-88-3
    • CL9610
    • Methyl2-bromo-5-methylbenzoate
    • MFCD00144764
    • SCHEMBL221754
    • DTXCID00519142
    • SY104606
    • EN300-270013
    • DTXSID10568368
    • MDL: MFCD00144764
    • Inchi: 1S/C9H9BrO2/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5H,1-2H3
    • InChI Key: PYRAZCQFEMNXJA-UHFFFAOYSA-N
    • SMILES: O=C(C1C(Br)=CC=C(C)C=1)OC

Computed Properties

  • Exact Mass: 227.97900
  • Monoisotopic Mass: 227.97859g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 2
  • Complexity: 170
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 26.3
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 2.8

Experimental Properties

  • Density: 1.433±0.06 g/cm3 (20 oC 760 Torr),
  • Boiling Point: 270.1±20.0 oC (760 Torr),
  • Flash Point: 117.2±21.8 oC,
  • Solubility: Very slightly soluble (0.37 g/l) (25 o C),
  • PSA: 26.30000
  • LogP: 2.54410

Methyl 2-bromo-5-methylbenzoate Customs Data

  • HS CODE:2916399090
  • Customs Data:

    China Customs Code:

    2916399090

    Overview:

    2916399090 Other aromatic monocarboxylic acids. VAT:17.0% Tax refund rate:9.0% Regulatory conditions:nothing MFN tariff:6.5% general tariff:30.0%

    Declaration elements:

    Product Name, component content, use to, Acrylic acid\Acrylates or esters shall be packaged clearly

    Summary:

    2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Methyl 2-bromo-5-methylbenzoate Pricemore >>

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Methyl 2-bromo-5-methylbenzoate Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Diethyl ether ,  Methanol ,  Toluene ;  rt; 2 h, rt
Reference
Supramolecular Control of Selectivity in Hydroformylation of Vinyl Arenes: Easy Access to Valuable β-Aldehyde Intermediates
Dydio, Pawel; Reek, Joost N. H., Angewandte Chemie, 2013, 52(14), 3878-3882

Production Method 2

Reaction Conditions
1.1 Reagents: Oxalyl chloride Solvents: Dimethylformamide ,  Dichloromethane ;  0 °C; 1 h, rt
1.2 Solvents: Methanol ;  3 h, rt
1.3 Reagents: Sodium carbonate Solvents: Water ;  neutralized, rt
Reference
CuCl-catalyzed one-pot synthesis of 5,6-dihydropyrazolo[1,5-c]quinazolines
Guo, Shenghai; Wang, Jiliang; Li, Yan; Fan, Xuesen, Tetrahedron, 2014, 70(14), 2383-2388

Production Method 3

Reaction Conditions
1.1 Reagents: Thionyl chloride Solvents: Methanol ;  65 °C; 8 - 9 h, 65 °C
Reference
Synthesis, docking and biological evaluation of thiadiazole and oxadiazole derivatives as antimicrobial and antioxidant agents
Zabiulla; Nagesh Khadri, M. J.; Bushra Begum, A.; Sunil, M. K.; Khanum, Shaukath Ara, Results in Chemistry, 2020, 2,

Production Method 4

Reaction Conditions
1.1 Reagents: Sulfuric acid Solvents: Methanol ;  3 h, reflux
Reference
3-(Adenosylthio)benzoic Acid Derivatives as SARS-CoV-2 Nsp14 Methyltransferase Inhibitors
Bobileva, Olga ; Bobrovs, Raitis ; Sirma, Evelina Elva; Kanepe, Iveta ; Bula, Anna L.; et al, Molecules, 2023, 28(2),

Production Method 5

Reaction Conditions
1.1 Catalysts: Sulfuric acid Solvents: Methanol ;  16 h, 65 °C; 65 °C → rt
1.2 Solvents: Water ;  rt
Reference
Selenium-Catalyzed C(sp3)-H Acyloxylation: Application in the Expedient Synthesis of Isobenzofuranones
Kraetzschmar, Felix; Kassel, Martin; Delony, Daniel; Breder, Alexander, Chemistry - A European Journal, 2015, 21(19), 7030-7034

Methyl 2-bromo-5-methylbenzoate Raw materials

Methyl 2-bromo-5-methylbenzoate Preparation Products

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