N-Succinimidyl 4-Fluorobenzoate - ≥98% , CAS No.66134-67-6

CAS: 66134-67-6 Cat. No.: N404984 Molecular Weight: 237.19

GRADE & PURITY ≥98%

Synonyms

LSSQMISUDUUZCC-UHFFFAOYSA-N | AS-10019 | 2,5-Dioxo-1-pyrrolidinyl 4-Fluorobenzoate | AKOS016005560 | MFCD00587232 | UNII-EGN7SEN5K6 | SFB > 95 % | STL185773 | Benzoic acid, 4-fluoro-, 2,5-dioxo-1-pyrrolidinyl ester | EGN7SEN5K6 | 1-{[(4-fluorophenyl)carbo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

LSSQMISUDUUZCC-UHFFFAOYSA-N | AS-10019 | 2, 5-Dioxo-1-pyrrolidinyl 4-Fluorobenzoate | AKOS016005560 | MFCD00587232 | UNII-EGN7SEN5K6 | SFB > 95 % | STL185773 | Benzoic acid, 4-fluoro-, 2, 5-dioxo-1-pyrrolidinyl ester | EGN7SEN5K6 | 1-{[(4-fluorophenyl)carbo

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488196500
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196500
• Canonical Smiles: C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)F
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-fluorobenzoate
• InChIKey: LSSQMISUDUUZCC-UHFFFAOYSA-N
• INCHI: 1S/C11H8FNO4/c12-8-3-1-7(2-4-8)11(16)17-13-9(14)5-6-10(13)15/h1-4H,5-6H2
• Isomeric SMILES: C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)F
• Molecular Weight: 237.19
• Reaxy-Rn: 1473463
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1473463&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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: Benzoyl derivatives Fluorobenzenes Pyrrolidine-2-ones Aryl fluorides Dicarboximides Lactams Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - 2-pyrrolidone - Pyrrolidone - Dicarboximide - Pyrrolidine - Lactam - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture Sensitive
• Melt Point(°C): 113 °C
• Molecular Weight: 237.180 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 237.044 Da
• Monoisotopic Mass: 237.044 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 333.000
• 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