5-Bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde - ≥96% , CAS No.251300-30-8

CAS: 251300-30-8 Cat. No.: B183149 Molecular Weight: 269 EC Number: 639-363-0

GRADE & PURITY ≥96%

Synonyms

5-bromo-2-hydroxy-3-trifluoromethylbenzaldehyde | A817662 | DTXSID60381362 | AKOS016005195 | 5-Bromo-3-formyl-2-hydroxybenzotrifluoride | BKA30030 | J-015826 | SCHEMBL10323583 | PS-7293 | Benzaldehyde, 5-bromo-2-hydroxy-3-(trifluoromethyl)- | 5-bromo-2-hy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-bromo-2-hydroxy-3-trifluoromethylbenzaldehyde | A817662 | DTXSID60381362 | AKOS016005195 | 5-Bromo-3-formyl-2-hydroxybenzotrifluoride | BKA30030 | J-015826 | SCHEMBL10323583 | PS-7293 | Benzaldehyde, 5-bromo-2-hydroxy-3-(trifluoromethyl)- | 5-bromo-2-hy

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504762035
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762035
• Canonical Smiles: C1=C(C=C(C(=C1C=O)O)C(F)(F)F)Br
• IUPAC Name: 5-bromo-2-hydroxy-3-(trifluoromethyl)benzaldehyde
• InChIKey: NCOPDQCEVBJGNB-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrF3O2/c9-5-1-4(3-13)7(14)6(2-5)8(10,11)12/h1-3,14H
• Isomeric SMILES: C1=C(C=C(C(=C1C=O)O)C(F)(F)F)Br
• Molecular Weight: 269
• Reaxy-Rn: 8315991
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8315991&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Hydroxybenzaldehydes P-bromophenols Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - 4-bromophenol - 4-halophenol - Aryl-aldehyde - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous acid - Organobromide - Organofluoride - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Boil Point(°C): ~219.1° C at 760 mmHg
• Melt Point(°C): 90-92℃
• Molecular Weight: 269.010 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 267.935 Da
• Monoisotopic Mass: 267.935 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 219.000
• 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