5-Bromo-5-nitro-1,3-dioxane - Moligand™,≥98% , CAS No.30007-47-7

CAS: 30007-47-7 Cat. No.: B113806 Molecular Weight: 212 EC Number: 250-001-7

GRADE & PURITY Moligand™, ≥98%

Synonyms

1,3-Dioxane, 5-bromo-5-nitro- | 5-BROMO-5-NITRO-1,3-DIOXANE [INCI] | FT-0620143 | Bronidox L | EN300-7381687 | DTXCID9024560 | XVBRCOKDZVQYAY-UHFFFAOYSA-N | 5-Brom-5-nitro-1,3-dioxan [German] | 5-Bromo-5-nitro-m-dioxane | Bronidox | U184I9QBNM | 5-Bromo-5

Storage

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

Shipped In

Wet ice

Overview

Product Introduction

5-Bromo-5-nitro-1,3-dioxane is a bromine containing preservative commonly used in cosmetic products.

Application

5-Bromo-5-nitro-1,3-dioxane may be used as an analytical reference standard for the determination of the analyte in rinse-off cosmetics by solid-phase microextraction gas chromatography with microelectron-capture detection method (SPME-GC-μECD).

Specifications

Synonyms

1, 3-Dioxane, 5-bromo-5-nitro- | 5-BROMO-5-NITRO-1, 3-DIOXANE [INCI] | FT-0620143 | Bronidox L | EN300-7381687 | DTXCID9024560 | XVBRCOKDZVQYAY-UHFFFAOYSA-N | 5-Brom-5-nitro-1, 3-dioxan [German] | 5-Bromo-5-nitro-m-dioxane | Bronidox | U184I9QBNM | 5-Bromo-5

Specifications & Purity

Moligand™, ≥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.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C(COCO1)([N+](=O)[O-])Br
• IUPAC Name: 5-bromo-5-nitro-1,3-dioxane
• InChIKey: XVBRCOKDZVQYAY-UHFFFAOYSA-N
• INCHI: 1S/C4H6BrNO4/c5-4(6(7)8)1-9-3-10-2-4/h1-3H2
• Isomeric SMILES: C1C(COCO1)([N+](=O)[O-])Br
• WGK Germany: 3
• RTECS: JG9650000
• UN Number: 3261
• Packing Group: III
• Molecular Weight: 212
• Reaxy-Rn: 4668673
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4668673&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Dioxanes
      • Subclass 1,3-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Dioxanes
• Subclass: 1,3-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dioxanes
• Alternative Parents: C-nitro compounds Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Meta-dioxane - C-nitro compound - Organic nitro compound - Acetal - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organic nitrogen compound - Organohalogen compound - Alkyl bromide - Alkyl halide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3.
• 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

• Solubility: Soluble in Methanol
• Sensitivity: Light & Air & Heat sensitive
• Refractive Index: 1.435~1.437
• Melt Point(°C): 61°C
• Molecular Weight: 212.000 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 210.948 Da
• Monoisotopic Mass: 210.948 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 139.000
• 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