2-(4-Nitrophenyl)propionic acid - ≥95% , CAS No.19910-33-9

CAS: 19910-33-9 Cat. No.: N467183 Fórmula: CH₃CH(C₆H₄NO₂)CO₂H Peso molecular: 195.17 Número CE: 243-423-8

GRADE & PURITY ≥95%

Synonyms

AKOS005100559 | SY102022 | 2-(4-Nitrophenyl)propanoicacid | p-nitrophenylpropionic acid | A814060 | SCHEMBL350868 | a-Methyl-4-nitro-benzeneacetic acid | 7T-0098 | MFCD00012106 | racemic 2-(4-nitrophenyl)propionic acid | 2-(4-nitrophenyl) propionic acid |

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Description

2-(4-Nitrophenyl)propionic acid may be used in chemical synthesis.

Specifications

Sinónimos

AKOS005100559 | SY102022 | 2-(4-Nitrophenyl)propanoicacid | p-nitrophenylpropionic acid | A814060 | SCHEMBL350868 | a-Methyl-4-nitro-benzeneacetic acid | 7T-0098 | MFCD00012106 | racemic 2-(4-nitrophenyl)propionic acid | 2-(4-nitrophenyl) propionic acid |

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nota

Remainder isomers of 2-(nitrophenyl)propionic acid

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 508807901
• Sorrisos canónicos: CC(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-(4-nitrophenyl)propanoic acid
• InChIKey: RBSRRICSXWXMRC-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO4/c1-6(9(11)12)7-2-4-8(5-3-7)10(13)14/h2-6H,1H3,(H,11,12)
• SMILES isoméricas: CC(C1=CC=C(C=C1)[N+](=O)[O-])C(=O)O
• Peso molecular: 195.17
• Reaxy-Rn: 1877448
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1877448&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Propriedades químicas e físicas

• Ponto de inflamação (°F): Not applicable
• Ponto de inflamação (°C): Not applicable
• Ponto de fusão (°C): 88-89℃ (lit.)
• Peso molecular: 195.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 195.053 Da
• Monoisotopic Mass: 195.053 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 227.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referências

1. Songlin Chen, Junchao Zhu, Chenlei Ma, Beibei Zhu, Huiyun Qiu, Shengqiang Tong.  (2024)  Mercapto-β-cyclodextrin covalent organic frameworks for enantioselective liquid-liquid extraction.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2024.133496]