3-Carbamoylbenzoic acid - ≥98% , CAS No.4481-28-1

CAS: 4481-28-1 Cat. No.: C193450 Fórmula: C₈H₇NO₃ Peso molecular: 165.15 Número CE: 816-167-5

GRADE & PURITY ≥98%

Synonyms

3-carbamoylbenzoic acid|4481-28-1|3-(Aminocarbonyl)benzoic acid|Isophthalamic acid|Benzoic acid, 3-(aminocarbonyl)-|3-Carboxamidobenzoic acid|86ZTG9TZOB|MFCD04118098|3-Carbamoylbenzoicacid|UNII-86ZTG9TZOB|isophthalic amide|3-carboxybenzamide|m-carbamoylbe

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-carbamoylbenzoic acid | 4481-28-1 | 3-(Aminocarbonyl)benzoic acid | Isophthalamic acid | Benzoic acid, 3-(aminocarbonyl)- | 3-Carboxamidobenzoic acid | 86ZTG9TZOB | MFCD04118098 | 3-Carbamoylbenzoicacid | UNII-86ZTG9TZOB | isophthalic amide | 3-carboxybenzamide | m-carbamoylbe

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 504762296
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762296
• Sorrisos canónicos: C1=CC(=CC(=C1)C(=O)O)C(=O)N
• IUPAC Name: 3-carbamoylbenzoic acid
• InChIKey: FVUKYCZRWSQGAS-UHFFFAOYSA-N
• INCHI: 1S/C8H7NO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H2,9,10)(H,11,12)
• SMILES isoméricas: C1=CC(=CC(=C1)C(=O)O)C(=O)N
• Peso molecular: 165.15
• Reaxy-Rn: 2045545
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Benzoic acids Benzoyl derivatives Primary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzamide - Benzoic acid - Benzoyl - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
• External Descriptors: carbamoylbenzoic acid

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

• Peso molecular: 165.150 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.043 Da
• Monoisotopic Mass: 165.043 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 202.000
• 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