4-(Bromomethyl)-1-methoxy-2-nitrobenzene - ≥98% , CAS No.61010-34-2

CAS: 61010-34-2 Cat. No.: M726121 Molecular Weight: 246.06 EC Number: 961-831-0 PubChem CID: 11579648

GRADE & PURITY ≥98%

Storage

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

Shipped In

Wet ice

Specifications

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CBr)[N+](=O)[O-]
• IUPAC Name: 4-(bromomethyl)-1-methoxy-2-nitrobenzene
• InChIKey: WRNURTUGHOTMMX-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrNO3/c1-13-8-3-2-6(5-9)4-7(8)10(11)12/h2-4H,5H2,1H3
• Isomeric SMILES: COC1=C(C=C(C=C1)CBr)[N+](=O)[O-]
• PubChem CID: 11579648
• Molecular Weight: 246.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Anisoles Benzyl bromides Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organic salts Organobromides Alkyl bromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Benzyl halide - Benzyl bromide - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Alkyl bromide - Organohalogen compound - Organic oxide - Organic nitrogen compound - Alkyl halide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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 sensitive；Moisture sensitive
• Molecular Weight: 246.060 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 244.969 Da
• Monoisotopic Mass: 244.969 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 183.000
• 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