5-Bromo-2-fluoro-4-methylbenzaldehyde - ≥98% , CAS No.497224-12-1

CAS: 497224-12-1 Cat. No.: B184779 Molecular Weight: 217.03 EC Number: 174-167-4

GRADE & PURITY ≥98%

Synonyms

DTXSID00660587 | OIPJSBVLNNCQPF-UHFFFAOYSA-N | 5-BROMO-2-FLUORO-4-METHYLBENZALDEHYDE | DS-0883 | 3-bromo-6-fluoro-4-methylbenzaldehyde | SCHEMBL1517367 | AKOS015919991 | AM82999 | CL8367 | MFCD04112582 | BENZALDEHYDE, 5-BROMO-2-FLUORO-4-METHYL-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

DTXSID00660587 | OIPJSBVLNNCQPF-UHFFFAOYSA-N | 5-BROMO-2-FLUORO-4-METHYLBENZALDEHYDE | DS-0883 | 3-bromo-6-fluoro-4-methylbenzaldehyde | SCHEMBL1517367 | AKOS015919991 | AM82999 | CL8367 | MFCD04112582 | BENZALDEHYDE, 5-BROMO-2-FLUORO-4-METHYL-

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1Br)C=O)F
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzaldehyde
• InChIKey: OIPJSBVLNNCQPF-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrFO/c1-5-2-8(10)6(4-11)3-7(5)9/h2-4H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1Br)C=O)F
• Molecular Weight: 217.03
• Reaxy-Rn: 15034181
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15034181&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Toluenes Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl-aldehyde - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Organofluoride - Organobromide - Organohalogen compound - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 217.030 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 215.959 Da
• Monoisotopic Mass: 215.959 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 151.000
• 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