3-Bromo-4-fluorophenylacetic Acid - ≥96% , CAS No.194019-11-9

CAS: 194019-11-9 Cat. No.: B122844 Peso molecular: 233.03 Número EC: 678-221-2

GRADE & PURITY ≥96%

Synonyms

2-(3-bromo-4-fluorophenyl)acetic acid | (3-Bromo-4-fluorophenyl)acetic acid, AldrichCPR | PS-7691 | (3-Bromo-4-fluoro-phenyl)-acetic acid | AKOS000152905 | SY018603 | AC-4184 | MFCD04038373 | A21792 | XXFGIJYSXNXNAU-UHFFFAOYSA-N | B2976 | EN300-50849 | Z2

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-(3-bromo-4-fluorophenyl)acetic acid | (3-Bromo-4-fluorophenyl)acetic acid, AldrichCPR | PS-7691 | (3-Bromo-4-fluoro-phenyl)-acetic acid | AKOS000152905 | SY018603 | AC-4184 | MFCD04038373 | A21792 | XXFGIJYSXNXNAU-UHFFFAOYSA-N | B2976 | EN300-50849 | Z2

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488194388
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194388
• Sonrisas canónicas: C1=CC(=C(C=C1CC(=O)O)Br)F
• IUPAC Name: 2-(3-bromo-4-fluorophenyl)acetic acid
• InChIKey: XXFGIJYSXNXNAU-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrFO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
• Isómeros SMILES: C1=CC(=C(C=C1CC(=O)O)Br)F
• Peso molecular: 233.03
• Reaxy-Rn: 2446892
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2446892&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aryl fluorides Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Fluorobenzene - Aryl bromide - Aryl halide - Aryl fluoride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organobromide - Organohalogen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water.
• Punto de fusión (°C): 67 °C
• Peso molecular: 233.030 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 231.954 Da
• Monoisotopic Mass: 231.954 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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