Cas no 86298-22-8 (1H-Benzotriazole-1-carboxylic Acid Methyl Ester)

1H-Benzotriazole-1-carboxylic Acid Methyl Ester structure
86298-22-8 structure
Product Name:1H-Benzotriazole-1-carboxylic Acid Methyl Ester
CAS No:86298-22-8
MF:C8H7N3O2
MW:177.160081148148
CID:991526
PubChem ID:4271487
Update Time:2024-12-09

1H-Benzotriazole-1-carboxylic Acid Methyl Ester Chemical and Physical Properties

Names and Identifiers

    • METHYL 1H-BENZOTRIAZOLE-1-CARBOXYLATE, 9
    • 1H-Benzotriazole-1-carboxylic Acid Methyl Ester
    • methyl benzotriazole-1-carboxylate
    • Benzotriazol-1-carbonsaeure-methylester
    • carbomethoxybenztriazole
    • Methyl 1H-benzotriazole-1-carboxylate
    • Methyl ester 1H-benzotriazole-1-carboxylic acid
    • 86298-22-8
    • methyl 1H-benzo[d][1,2,3]triazole-1-carboxylate
    • Methyl 1H-benzotriazole-1-carboxylate, 97%
    • DTXSID40401431
    • SCHEMBL459733
    • Inchi: 1S/C8H7N3O2/c1-13-8(12)11-7-5-3-2-4-6(7)9-10-11/h2-5H,1H3
    • InChI Key: DLEZVOPJBSAAGW-UHFFFAOYSA-N
    • SMILES: O=C(N1C2C(=CC=CC=2)N=N1)OC

Computed Properties

  • Exact Mass: 177.05400
  • Monoisotopic Mass: 177.053826475g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 210
  • 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
  • XLogP3: 1.4
  • Topological Polar Surface Area: 57?2

Experimental Properties

  • Melting Point: 81-84?°C
  • Solubility: DCM, Ethyl Acetate
  • PSA: 57.01000
  • LogP: 1.04580

1H-Benzotriazole-1-carboxylic Acid Methyl Ester Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. 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:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

1H-Benzotriazole-1-carboxylic Acid Methyl Ester Pricemore >>

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1H-Benzotriazole-1-carboxylic Acid Methyl Ester Production Method

Production Method 1

Reaction Conditions
1.1 Solvents: Dichloromethane ,  Toluene
2.1 -
Reference
Studies on the thermal decarboxylation of 1-alkoxycarbonylbenzotriazoles
Katritzky, Alan R.; et al, Journal of Physical Organic Chemistry, 1993, 6(10), 567-73

Production Method 2

Reaction Conditions
Reference
Product class 13: 1,2,3-triazoles
Tome, A. C., Science of Synthesis, 2004, 13, 415-601

Production Method 3

Reaction Conditions
Reference
Product class 13: 1,2,3-triazoles
Tome, A. C., Science of Synthesis, 2004, 13, 415-601

Production Method 4

Reaction Conditions
1.1 rt
Reference
Bis(1H-benzotriazol-1-yl)-methanone
Rachwal, Stanislaw, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2009, 1, 1-2

Production Method 5

Reaction Conditions
Reference
Studies on the thermal decarboxylation of 1-alkoxycarbonylbenzotriazoles
Katritzky, Alan R.; et al, Journal of Physical Organic Chemistry, 1993, 6(10), 567-73

Production Method 6

Reaction Conditions
1.1 22 °C
Reference
Bis(1H-benzotriazol-1-yl)-methanone
Rachwal, Stanislaw, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2007, ,

Production Method 7

Reaction Conditions
1.1 Catalysts: [1,3-Bis[2,6-bis(1-methylethyl)phenyl]-1,3-dihydro-2H-imidazol-2-ylidene]chloroc… Solvents: Acetonitrile ;  16 h, 50 bar, 70 °C
Reference
Carbonylative coupling of N-chloroamines with alcohols: synthesis of esterification reagents
Yin, Zhiping; et al, Organic & Biomolecular Chemistry, 2018, 16(15), 2643-2646

Production Method 8

Reaction Conditions
Reference
Product class 13: 1,2,3-triazoles
Tome, A. C., Science of Synthesis, 2004, 13, 415-601

Production Method 9

Reaction Conditions
1.1 -
2.1 rt
Reference
Bis(1H-benzotriazol-1-yl)-methanone
Rachwal, Stanislaw, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2009, 1, 1-2

Production Method 10

Reaction Conditions
Reference
Product class 13: 1,2,3-triazoles
Tome, A. C., Science of Synthesis, 2004, 13, 415-601

Production Method 11

Reaction Conditions
1.1 -
2.1 rt
Reference
Bis(1H-benzotriazol-1-yl)-methanone
Rachwal, Stanislaw, e-EROS Encyclopedia of Reagents for Organic Synthesis, 2009, 1, 1-2

Production Method 12

Reaction Conditions
1.1 -
2.1 Catalysts: [1,3-Bis[2,6-bis(1-methylethyl)phenyl]-1,3-dihydro-2H-imidazol-2-ylidene]chloroc… Solvents: Acetonitrile ;  16 h, 50 bar, 70 °C
Reference
Carbonylative coupling of N-chloroamines with alcohols: synthesis of esterification reagents
Yin, Zhiping; et al, Organic & Biomolecular Chemistry, 2018, 16(15), 2643-2646

Production Method 13

Reaction Conditions
1.1 Catalysts: N,N,N′,N′-Tetramethylethylenediamine Solvents: Dimethylformamide ;  8 h, 95 °C; 95 °C → rt
Reference
N-Methylation of NH-Containing Heterocycles with Dimethyl Carbonate Catalyzed by TMEDA
Zhao, Sheng-Yin; et al, Synthetic Communications, 2012, 42(1), 128-135

Production Method 14

Reaction Conditions
1.1 Reagents: Butyllithium Solvents: Tetrahydrofuran ,  Hexane ;  10 min, -70 °C
1.2 1 h, -70 °C → rt
1.3 Reagents: Water
Reference
On the properties of the anions derived from α-deprotonation of α-(o-carboran-1-yl)- and α-ferrocenyl-1-alkylbenzotriazoles
Moiseev, S. K.; et al, Russian Chemical Bulletin, 2012, 61(10), 1933-1942

1H-Benzotriazole-1-carboxylic Acid Methyl Ester Raw materials

1H-Benzotriazole-1-carboxylic Acid Methyl Ester Preparation Products

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