3-Bromo-4-(trifluoromethyl)benzoic acid - ≥98% , CAS No.581813-17-4

CAS: 581813-17-4 Cat. No.: B194054 Molecular Weight: 269.02 EC Number: 807-063-0

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 3-bromo-4-(trifluoromethyl)- | FT-0767682 | SCHEMBL1811724 | AC-28584 | AKOS015919652 | SY034319 | 3-Bromo-4-(trifluoromethyl)benzoicacid | GS-3909 | BCP20942 | 3-BROMO-4-TRIFLUOROMETHYLBENZOIC ACID | 3-bromo-4-trifluoromethyl-benzoic acid |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, 3-bromo-4-(trifluoromethyl)- | FT-0767682 | SCHEMBL1811724 | AC-28584 | AKOS015919652 | SY034319 | 3-Bromo-4-(trifluoromethyl)benzoicacid | GS-3909 | BCP20942 | 3-BROMO-4-TRIFLUOROMETHYLBENZOIC ACID | 3-bromo-4-trifluoromethyl-benzoic acid |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200117
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)Br)C(F)(F)F
• IUPAC Name: 3-bromo-4-(trifluoromethyl)benzoic acid
• InChIKey: OWNPWXHFRGDHMC-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrF3O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)Br)C(F)(F)F
• Molecular Weight: 269.02
• Reaxy-Rn: 14271089
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14271089&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: Halobenzoic acids 3-halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acids Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organobromide - 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

• Molecular Weight: 269.010 g/mol
• XLogP3: 3.000
• 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: 229.000
• 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