4-Bromo-2-nitrobenzyl alcohol - ≥96% , CAS No.22996-19-6

CAS: 22996-19-6 Cat. No.: B183005 Molecular Weight: 232.03 EC Number: 963-919-4

GRADE & PURITY ≥96%

Synonyms

A816470 | MFCD07779493 | AKOS005257290 | 4-Bromo-2-nitrobenzyl alcohol | SY110412 | 4-bromo-2-nitrobenzenemethanol | (4-bromo-2-nitrophenyl)methanol | (4-bromo-2-nitro-phenyl)-methanol | 4-Bromo-2-nitrobenzylalcohol | DTXSID00579286 | A4873 | EN300-191427

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

A816470 | MFCD07779493 | AKOS005257290 | 4-Bromo-2-nitrobenzyl alcohol | SY110412 | 4-bromo-2-nitrobenzenemethanol | (4-bromo-2-nitrophenyl)methanol | (4-bromo-2-nitro-phenyl)-methanol | 4-Bromo-2-nitrobenzylalcohol | DTXSID00579286 | A4873 | EN300-191427

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)[N+](=O)[O-])CO
• IUPAC Name: (4-bromo-2-nitrophenyl)methanol
• InChIKey: VEVBVFGGMFKIBA-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-3,10H,4H2
• Isomeric SMILES: C1=CC(=C(C=C1Br)[N+](=O)[O-])CO
• Molecular Weight: 232.03
• Reaxy-Rn: 3050041
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3050041&ln=

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: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Benzyl alcohols Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary alcohols Organonitrogen compounds Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Benzyl alcohol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organic nitrogen compound - Organohalogen compound - Alcohol - Organic salt - Hydrocarbon derivative - Organic oxide - Primary alcohol - Aromatic alcohol - Organic zwitterion - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• Molecular Weight: 232.030 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.953 Da
• Monoisotopic Mass: 230.953 Da
• Topological Polar Surface Area: 66.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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