4-Fluorobenzamide - ≥98% , CAS No.824-75-9

CAS: 824-75-9 Cat. No.: F109724 Summenformel: C₇H₆FNO Molekulargewicht: 139.12 Beilstein Registry Number: 9(1)137 EG-Nummer: 212-535-9

GRADE & PURITY ≥98%

Synonyms

STK301243 | NSC102765 | NSC-102765 | CF2Br2 | HMS2482G08 | PS-9071 | SY013152 | bromotrichloro methane | 3,3-DIETHYLOXADICARBOCYANINEIODIDE | FT-0618506 | Q27294434 | SCHEMBL52708 | UNII-YB79F3XB1G | 4-fluoro benzamide | F3147-3717 | Z33546459 | W-104173

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

STK301243 | NSC102765 | NSC-102765 | CF2Br2 | HMS2482G08 | PS-9071 | SY013152 | bromotrichloro methane | 3,3-DIETHYLOXADICARBOCYANINEIODIDE | FT-0618506 | Q27294434 | SCHEMBL52708 | UNII-YB79F3XB1G | 4-fluoro benzamide | F3147-3717 | Z33546459 | W-104173

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488184664

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184664

Kanonisches Lächeln

C1=CC(=CC=C1C(=O)N)F

IUPAC Name

4-fluorobenzamide

InChIKey

VNDHYTGVCGVETQ-UHFFFAOYSA-N

INCHI

1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)

Isomere SMILES

C1=CC(=CC=C1C(=O)N)F

RTECS

CV4956666

Molekulargewicht

139.12

Beilstein

9(1)137

Reaxy-Rn

1859744

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859744&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the 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

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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ampC Beta-lactamase AmpC (62480 Activities)

Discover Target: ampC

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 154-158°C
• Molekulargewicht: 139.130 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.043 Da
• Monoisotopic Mass: 139.043 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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