Cas no 88089-94-5 (Methyl 4-(bromomethyl)-3-nitrobenzoate)

Methyl 4-(bromomethyl)-3-nitrobenzoate structure
88089-94-5 structure
Product Name:Methyl 4-(bromomethyl)-3-nitrobenzoate
CAS No:88089-94-5
MF:C9H8BrNO4
MW:274.068121910095
MDL:MFCD12031824
CID:645709
PubChem ID:13399987
Update Time:2024-10-26

Methyl 4-(bromomethyl)-3-nitrobenzoate Chemical and Physical Properties

Names and Identifiers

    • Methyl 4-(bromomethyl)-3-nitrobenzoate
    • Benzoic acid, 4-(bromomethyl)-3-nitro-, methyl ester
    • Methyl 4-bromomethyl-3-nitrobenzoate
    • HYGYRBBZOHUETE-UHFFFAOYSA-N
    • 4-methoxycarbonyl-2-nitrobenzyl bromide
    • methyl 4-(bromomethyl)-3-nitro-benzoate
    • AK145759
    • AM805255
    • AX8283567
    • 4-bromomethyl-3-nitrobenzoic acid methyl ester
    • 4-bromomethyl-3-nitro-benzoic acid methyl ester
    • A842464
    • 4-(bromomethyl)-3-ni
    • 4-(Bromomethyl)-3-nitrobenzoic acid methyl ester
    • EN300-7421128
    • 88089-94-5
    • DTXSID80539429
    • DB-221104
    • SCHEMBL1018568
    • MFCD12031824
    • DS-8334
    • AKOS022178561
    • SY060220
    • METHYL4-(BROMOMETHYL)-3-NITROBENZOATE
    • methyl 3-nitro-4-bromomethylbenzoate
    • CHEMBL1834879
    • W10374
    • MDL: MFCD12031824
    • Inchi: 1S/C9H8BrNO4/c1-15-9(12)6-2-3-7(5-10)8(4-6)11(13)14/h2-4H,5H2,1H3
    • InChI Key: HYGYRBBZOHUETE-UHFFFAOYSA-N
    • SMILES: O=C(C1C=C([N+](=O)[O-])C(CBr)=CC=1)OC

Computed Properties

  • Exact Mass: 272.96367g/mol
  • Monoisotopic Mass: 272.96367g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 3
  • Complexity: 253
  • 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: 72.1
  • XLogP3: 2.2

Experimental Properties

  • Boiling Point: 364.5±32.0°C at 760 mmHg

Methyl 4-(bromomethyl)-3-nitrobenzoate Security Information

Methyl 4-(bromomethyl)-3-nitrobenzoate Pricemore >>

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Methyl 4-(bromomethyl)-3-nitrobenzoate Production Method

Production Method 1

Reaction Conditions
1.1 Reagents: 1-Ethyl-3-(3′-dimethylaminopropyl)carbodiimide
Reference
Synthesis and evaluation of the anti parasitic activity of aromatic nitro compounds
Lopes, Marcela S.; Pietra, Renata C. C. de Souza; Borgati, Tatiane F.; Romeiro, Carla F. D.; Junior, Policarpo A. S.; et al, European Journal of Medicinal Chemistry, 2011, 46(11), 5443-5447

Production Method 2

Reaction Conditions
1.1 Solvents: Methanol ,  Benzene ;  25 °C
Reference
Solid-Phase Synthesis of Phenolic Steroids: From Optimization Studies to a Convenient Procedure for Combinatorial Synthesis of Biologically Relevant Estradiol Derivatives
Tremblay, Martin R.; Poirier, Donald, Journal of Combinatorial Chemistry, 2000, 2(1), 48-65

Production Method 3

Reaction Conditions
1.1 Reagents: Diisopropylethylamine ,  Thionyl chloride Solvents: Dichloromethane ;  5 min, 0 °C
1.2 4 h, 0 °C
Reference
Enantiospecific Synthesis of Imidazoquinazolin-2-ones via Base-Catalyzed Tandem Cyclization
Kumar, Sunil; Ho, Pei-Heng; Barve, Indrajeet J.; Sun, Chung-Ming, ChemistrySelect, 2017, 2(28), 8917-8921

Production Method 4

Reaction Conditions
1.1 Reagents: Sulfuric acid ,  Nitric acid Solvents: Water ;  rt; 5 °C; 30 min, 5 °C
1.2 Reagents: Water ;  cooled
Reference
Synthesis of fluorescence indicator indo-1
Xu, Ruo-qian; Guo, Yuan; Song, Dan-mei; He, Huai-zhen; Chen, Kang-yu, Hecheng Huaxue, 2008, 16(5), 503-507

Production Method 5

Reaction Conditions
1.1 Reagents: N-Bromosuccinimide Catalysts: Azobisisobutyronitrile Solvents: Carbon tetrachloride ;  overnight, rt → reflux
Reference
Highly Enantioselective Synthesis of Indazoles with a C3-Quaternary Chiral Center Using CuH Catalysis
Ye, Yuxuan ; Kevlishvili, Ilia; Feng, Sheng ; Liu, Peng ; Buchwald, Stephen L., Journal of the American Chemical Society, 2020, 142(23), 10550-10556

Production Method 6

Reaction Conditions
1.1 Reagents: Sulfuric acid ,  Nitric acid Solvents: Water
Reference
On the reaction of fused benzodiazepines with alkynes containing electron-withdrawing groups
Voskressensky, L. G.; Borisova, T. N.; Babakhanova, M. I.; Akbulatov, S. V.; Tsar'kova, A. S.; et al, Russian Chemical Bulletin, 2012, 61(6), 1220-1230

Methyl 4-(bromomethyl)-3-nitrobenzoate Raw materials

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