methyl 2-(bromomethyl)-4-nitrobenzoate - ≥97% , CAS No.133446-99-8

CAS: 133446-99-8 Cat. No.: M173401 Molecular Weight: 274.07 EC Number: 880-156-1

GRADE & PURITY ≥97%

Synonyms

SCHEMBL33884 | A930426 | Methyl2-(bromomethyl)-4-nitrobenzoate | PGNKFDOPHHNVNF-UHFFFAOYSA-N | AS-53240 | 2-Bromomethyl-4-nitrobenzoic acid methyl ester | 2-BROMOMETHYL-4-NITRO-BENZOIC ACID METHYL ESTER | DTXSID30568027 | Methyl 2-(bromomethyl)-4-nitroben

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL33884 | A930426 | Methyl2-(bromomethyl)-4-nitrobenzoate | PGNKFDOPHHNVNF-UHFFFAOYSA-N | AS-53240 | 2-Bromomethyl-4-nitrobenzoic acid methyl ester | 2-BROMOMETHYL-4-NITRO-BENZOIC ACID METHYL ESTER | DTXSID30568027 | Methyl 2-(bromomethyl)-4-nitroben

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767769
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767769
• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])CBr
• IUPAC Name: methyl 2-(bromomethyl)-4-nitrobenzoate
• InChIKey: PGNKFDOPHHNVNF-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrNO4/c1-15-9(12)8-3-2-7(11(13)14)4-6(8)5-10/h2-4H,5H2,1H3
• Isomeric SMILES: COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])CBr
• Molecular Weight: 274.07
• Reaxy-Rn: 4314277
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4314277&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Nitrobenzenes Benzoyl derivatives Benzyl bromides Nitroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Alkyl bromides Organic oxides Organic salts Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Nitroaromatic compound - Benzoyl - Benzyl halide - Benzyl bromide - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic oxoazanium - Organic salt - Organic nitrogen compound - Organobromide - Organonitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl bromide - Organooxygen compound - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: light and moisture sensitive；
• Molecular Weight: 274.070 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 272.964 Da
• Monoisotopic Mass: 272.964 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 253.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1