2-(3-Fluoro-2-nitrophenyl)acetic acid - ≥97% , CAS No.872141-25-8

CAS: 872141-25-8 Cat. No.: F195461 Peso molecular: 199.14 Número EC: 871-526-3

GRADE & PURITY ≥97%

Synonyms

AKOS015999059 | 2-(3-Fluoro-2-nitrophenyl)acetic acid | SCHEMBL2729071 | SY028709 | EN300-136645 | 2-(3-Fluoro-2-nitrophenyl)aceticAcid | (3-Fluoro-2-nitrophenyl)acetic acid | (3-fluoro-2-nitro-phenyl)-acetic acid | DS-1927 | Benzeneacetic acid, 3-fluoro-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015999059 | 2-(3-Fluoro-2-nitrophenyl)acetic acid | SCHEMBL2729071 | SY028709 | EN300-136645 | 2-(3-Fluoro-2-nitrophenyl)aceticAcid | (3-Fluoro-2-nitrophenyl)acetic acid | (3-fluoro-2-nitro-phenyl)-acetic acid | DS-1927 | Benzeneacetic acid, 3-fluoro-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)F)[N+](=O)[O-])CC(=O)O
• IUPAC Name: 2-(3-fluoro-2-nitrophenyl)acetic acid
• InChIKey: ZHQHUGDDYSPNTM-UHFFFAOYSA-N
• INCHI: 1S/C8H6FNO4/c9-6-3-1-2-5(4-7(11)12)8(6)10(13)14/h1-3H,4H2,(H,11,12)
• Isómeros SMILES: C1=CC(=C(C(=C1)F)[N+](=O)[O-])CC(=O)O
• Peso molecular: 199.14
• Reaxy-Rn: 14502149
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14502149&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic nitro compound - C-nitro compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic 1,3-dipolar compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organohalogen compound - Carbonyl group - Organic salt - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• Peso molecular: 199.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 199.028 Da
• Monoisotopic Mass: 199.028 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 240.000
• 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