Ammonium benzoate - ACS , CAS No.1863-63-4

CAS: 1863-63-4 Cat. No.: A112561 分子式: C₇H₉NO₂ 分子量: 139.15 Beilstein Registry Number: 3634518 EC番号: 217-468-9

GRADE & PURITY ACS

Synonyms

Ammonium benzoate (USP) | AI3-07834 | Benzoic acid, ammonium salt (1:1) | AC80WD7GPF | FT-0622307 | SCHEMBL36721 | Ammonii benzoas | Benzoic acid, ammonium salt | DTXCID2021602 | Vulnoc AB | FT-0653435 | UNII-AC80WD7GPF | EINECS 217-468-9 | Ammonium Benzo

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

同義語

Ammonium benzoate (USP) | AI3-07834 | Benzoic acid, ammonium salt (1:1) | AC80WD7GPF | FT-0622307 | SCHEMBL36721 | Ammonii benzoas | Benzoic acid, ammonium salt | DTXCID2021602 | Vulnoc AB | FT-0653435 | UNII-AC80WD7GPF | EINECS 217-468-9 | Ammonium Benzo

仕様と純度

ACS

保管条件

Room temperature,Argon charged

入荷

Normal

等級

ACS

名前と識別子

パブケム・シド

504752714

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504752714

カノニカル・スマイル

C1=CC=C(C=C1)C(=O)[O-].[NH4+]

IUPAC Name

azanium;benzoate

InChIKey

VWSRWGFGAAKTQG-UHFFFAOYSA-N

INCHI

1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3

異性体SMILES

C1=CC=C(C=C1)C(=O)[O-].[NH4+]

WGKドイツ

3

RTECS

DG3378000

UN番号

3077

包装グループ

III

分子量

139.15

Beilstein

3634518

Reaxy-Rn

3634518

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3634518&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic salts Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Carboxylic acid salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 溶解度: It is soluble in water, methanol insoluble in diethyl ether.
• 感度: Light sensitive,hygroscopic
• 引火点（°F）: 230°F
• 引火点（°C）: 110°C
• 融点（°C）: 198°C
• 分子量: 139.150 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 98.000
• 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: 2

XLogP3