2-Bromocyclohexanone - ≥95% , CAS No.822-85-5

CAS: 822-85-5 Cat. No.: B131549 Molecular Weight: 177.04 Beilstein Registry Number: 1071730 EC Number: 624-808-3

GRADE & PURITY ≥95%

Synonyms

KDXYEWRAWRZXFT-UHFFFAOYSA-N | 2-bromo-cyclohexan-1-one | 2-Bromocyclohexan-1-one | SCHEMBL918055 | AS-38659 | cyclohexanone, 2-bromo- | A840293 | J-800370 | FT-0649087 | DTXSID30472791 | 2-Bromocyclohexanone, tech grade | AM10048 | 2-bromocyclohexanone |

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Building Block for Synthesis

Specifications

Synonyms

KDXYEWRAWRZXFT-UHFFFAOYSA-N | 2-bromo-cyclohexan-1-one | 2-Bromocyclohexan-1-one | SCHEMBL918055 | AS-38659 | cyclohexanone, 2-bromo- | A840293 | J-800370 | FT-0649087 | DTXSID30472791 | 2-Bromocyclohexanone, tech grade | AM10048 | 2-bromocyclohexanone |

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504766738
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766738
• Canonical Smiles: C1CCC(=O)C(C1)Br
• IUPAC Name: 2-bromocyclohexan-1-one
• InChIKey: KDXYEWRAWRZXFT-UHFFFAOYSA-N
• INCHI: 1S/C6H9BrO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
• Isomeric SMILES: C1CCC(=O)C(C1)Br
• WGK Germany: 3
• Molecular Weight: 177.04
• Beilstein: 1071730
• Reaxy-Rn: 1071730
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071730&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Alpha-haloketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Alpha-haloketones
• Alternative Parents: Cyclic ketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Alpha-haloketone - Cyclic ketone - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O 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

• Sensitivity: Heat Sensitive
• Flash Point(°C): 84 °C
• Boil Point(°C): 72 °C/0.40 mmHg
• Molecular Weight: 177.040 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 175.984 Da
• Monoisotopic Mass: 175.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 101.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1