3-Cyanobenzoic Acid - ≥98% , CAS No.1877-72-1

CAS: 1877-72-1 Cat. No.: C153809 Formula: C₈H₅NO₂ Peso molecolare: 147.13 Beilstein Registry Number: 1862570 Numero EC: 217-511-1

GRADE & PURITY ≥98%

Synonyms

AC-7326 | D2GC692D78 | Z56921155 | tert-butyl?6-fluoro-3-methyl-1H-indazole-1-carboxylate | AKOS000120507 | 3-cyano benzoic acid | MFCD00002486 | 3-CYANOBENZOIC ACID | 3-Cyano-benzoic acid | 3-Cyanobenzoic acid, 98% | Isophthalic acid mononitrile | Enamin

Storage

Room temperature

Shipped In

Normal

Panoramica

3-Cyanobenzoic acid was used in the preparation of new Co(II)-doped Zn(II)-tetrazole-benzoate coordination polymers via in situ [2+3] cycloaddition reactions with NaN3 in the presence of Zn(II) and/or Co(II) salts under hydrothermal conditions. It was also used in the synthesis of three-dimensional coordination polymer, [Mn3(OH)2Na2(3-cnba)6]n (3-Hcnba = 3-cyanobenzoic acid).

Specifications

Sinonimi

AC-7326 | D2GC692D78 | Z56921155 | tert-butyl?6-fluoro-3-methyl-1H-indazole-1-carboxylate | AKOS000120507 | 3-cyano benzoic acid | MFCD00002486 | 3-CYANOBENZOIC ACID | 3-Cyano-benzoic acid | 3-Cyanobenzoic acid, 98% | Isophthalic acid mononitrile | Enamin

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488182181

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182181

Sorrisi canonici

C1=CC(=CC(=C1)C(=O)O)C#N

IUPAC Name

3-cyanobenzoic acid

InChIKey

GYLKKXHEIIFTJH-UHFFFAOYSA-N

INCHI

1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)

Isomeri SMILES

C1=CC(=CC(=C1)C(=O)O)C#N

WGK Germania

3

Peso molecolare

147.13

Beilstein

1862570

Reaxy-Rn

1862566

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1862566&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: Benzoic acids
• Alternative Parents: Benzoyl derivatives Benzonitriles Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzonitrile - Benzoyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Obiettivi associati (umani)

NEU3 Tchem Sialidase 3 (398 Activities)

Discover Target: NEU3

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 220-224°C
• Peso molecolare: 147.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 147.032 Da
• Monoisotopic Mass: 147.032 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 203.000
• 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

Domande frequenti

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.