3-(Bromomethyl)benzaldehyde - ≥95% , CAS No.82072-23-9

CAS: 82072-23-9 Cat. No.: B186757 Molecular Weight: 199.05 EC Number: 690-682-1

GRADE & PURITY ≥95%

Synonyms

2-[(8-CHLORO-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-HEXADECAFLUOROOCTYL)OXY]-1,1,2,2-TETRAFLUOROETHANESULFONYLFLUORIDE | DTXSID80427817 | AM20041203 | DS-14575 | BBL103876 | alpha-Bromo-m-tolualdehyde | OEPGAYXSRGROSQ-UHFFFAOYSA-N | Z1201623840 | MFCD06797497 |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-[(8-CHLORO-1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8-HEXADECAFLUOROOCTYL)OXY]-1, 1, 2, 2-TETRAFLUOROETHANESULFONYLFLUORIDE | DTXSID80427817 | AM20041203 | DS-14575 | BBL103876 | alpha-Bromo-m-tolualdehyde | OEPGAYXSRGROSQ-UHFFFAOYSA-N | Z1201623840 | MFCD06797497 |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504764710
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764710
• Canonical Smiles: C1=CC(=CC(=C1)C=O)CBr
• IUPAC Name: 3-(bromomethyl)benzaldehyde
• InChIKey: OEPGAYXSRGROSQ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2
• Isomeric SMILES: C1=CC(=CC(=C1)C=O)CBr
• Molecular Weight: 199.05
• Reaxy-Rn: 4305747
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4305747&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Benzoyl derivatives Benzaldehydes Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl 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: 199.040 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 197.968 Da
• Monoisotopic Mass: 197.968 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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