Cas no 84547-86-4 (4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid)

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid structure
84547-86-4 structure
Product Name:4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid
CAS No:84547-86-4
MF:C5H5BrN2O2
MW:205.009400129318
MDL:MFCD00463988
CID:720279
PubChem ID:536013
Update Time:2024-10-26

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid
    • 1H-Pyrazole-3-carboxylic acid, 4-bromo-1-methyl-
    • 4-bromo-1-methylpyrazole-3-carboxylic acid
    • C5H5BrN2O2
    • LEEPGDCCHVRYHK-UHFFFAOYSA-N
    • PubChem16814
    • ChemDiv2_002212
    • HMS1375E12
    • SBB000441
    • STK315906
    • BBL016092
    • ST005604
    • BC004152
    • SY013425
    • AB0032889
    • 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid (ACI)
    • FS-1381
    • ALBB-004712
    • DTXSID90336744
    • 4-bromo-1-methyl-1H-pyrazole-3-carboxylicacid
    • Z275170288
    • J-514563
    • MFCD00463988
    • 4-bromo-1-methyl-pyrazole-3-carboxylic acid
    • AE-641/00635034
    • 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid, AldrichCPR
    • CS-W000417
    • AKOS000304132
    • SCHEMBL1357926
    • AC-23546
    • SR-01000526173
    • DB-056803
    • EN300-83468
    • 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid #
    • SR-01000526173-1
    • 84547-86-4
    • MDL: MFCD00463988
    • Inchi: 1S/C5H5BrN2O2/c1-8-2-3(6)4(7-8)5(9)10/h2H,1H3,(H,9,10)
    • InChI Key: LEEPGDCCHVRYHK-UHFFFAOYSA-N
    • SMILES: O=C(C1C(Br)=CN(C)N=1)O

Computed Properties

  • Exact Mass: 203.95300
  • Monoisotopic Mass: 203.95344 g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 1
  • Complexity: 153
  • 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
  • Molecular Weight: 205.01
  • XLogP3: 0.8
  • Topological Polar Surface Area: 55.1

Experimental Properties

  • Density: 1.93
  • Melting Point: 211-213 oC
  • Boiling Point: 347.4℃/760mmHg
  • Flash Point: 163.9 °C
  • PSA: 55.12000
  • LogP: 0.88080

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Security Information

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Customs Data

  • HS CODE:2933199090
  • Customs Data:

    China Customs Code:

    2933199090

    Overview:

    2933199090. Other structurally non fused pyrazole ring compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Pricemore >>

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4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: Bromine
Reference
Dimethylpyrazole-based syntheses. V. Nitration of 4-halopyrazole-3- and 5-carboxylic acids
Manaev, Yu. A.; et al, Zhurnal Obshchei Khimii, 1982, 52(11), 2592-8

Production Method 2

Reaction Conditions
1.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water
Reference
The synthesis of a new pyrazolylimidazolinone via 1,3-dipolar cycloaddition reaction of N-methyl sydnone with methyl propiolate
Jeon, Dong Ju; et al, Bulletin of the Korean Chemical Society, 1998, 19(7), 725-726

Production Method 3

Reaction Conditions
1.1 Reagents: Permanganic acid (HMnO4), potassium salt (1:1)
Reference
Dimethylpyrazole-based syntheses. V. Nitration of 4-halopyrazole-3- and 5-carboxylic acids
Manaev, Yu. A.; et al, Zhurnal Obshchei Khimii, 1982, 52(11), 2592-8

Production Method 4

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide Solvents: Chloroform
2.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water
Reference
The synthesis of a new pyrazolylimidazolinone via 1,3-dipolar cycloaddition reaction of N-methyl sydnone with methyl propiolate
Jeon, Dong Ju; et al, Bulletin of the Korean Chemical Society, 1998, 19(7), 725-726

Production Method 5

Reaction Conditions
1.1 Reagents: Permanganic acid (HMnO4), potassium salt (1:1)
2.1 Reagents: Bromine
Reference
Dimethylpyrazole-based syntheses. V. Nitration of 4-halopyrazole-3- and 5-carboxylic acids
Manaev, Yu. A.; et al, Zhurnal Obshchei Khimii, 1982, 52(11), 2592-8

Production Method 6

Reaction Conditions
1.1 Solvents: Toluene
2.1 Reagents: N-Bromosuccinimide Solvents: Chloroform
3.1 Reagents: Lithium hydroxide Solvents: Methanol ,  Water
Reference
The synthesis of a new pyrazolylimidazolinone via 1,3-dipolar cycloaddition reaction of N-methyl sydnone with methyl propiolate
Jeon, Dong Ju; et al, Bulletin of the Korean Chemical Society, 1998, 19(7), 725-726

Production Method 7

Reaction Conditions
1.1 Solvents: Acetonitrile ,  Water ;  overnight, pH 9.5, rt
1.2 Reagents: Ethanol
1.3 Reagents: Molybdenum hexacarbonyl ,  Cesium hydroxide Catalysts: Palladate(1-), [2′-(amino-κN)[1,1′-biphenyl]-2-yl-κC]chloro[2′-(dicyclohexylphos… Solvents: 1-Methoxy-2-propanol ,  Water ;  15 h, 80 °C
Reference
Palladium-Catalyzed Hydroxycarbonylation of (Hetero)aryl Halides for DNA-Encoded Chemical Library Synthesis
Li, Jian-Yuan; et al, Bioconjugate Chemistry, 2019, 30(8), 2209-2215

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Raw materials

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Preparation Products

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid Related Literature

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