Benzoic acid-α-¹³C - ≥98 atom% 13C,≥98% , CAS No.3880-99-7

CAS: 3880-99-7 Cat. No.: B331471 Peso molecular: 123.11 Número EC: 624-437-7

GRADE & PURITY ≥98 atom% 13C,≥98%

Synonyms

MFCD00002399 | F13987 | DTXSID80274646 | Benzoic acid-(carboxy-13C) | A-13C | Benzoic acid-13C | AKOS015889526 | Benzoic acid- alpha -13C | HY-N0216S2 | Benzoic acid-alpha-13C | Benzoic acid- | BENZOICACID-ALPHA-13C

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

MFCD00002399 | F13987 | DTXSID80274646 | Benzoic acid-(carboxy-13C) | A-13C | Benzoic acid-13C | AKOS015889526 | Benzoic acid- alpha -13C | HY-N0216S2 | Benzoic acid-alpha-13C | Benzoic acid- | BENZOICACID-ALPHA-13C

Especificaciones y pureza

≥98 atom% 13C, ≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98 atom% 13C, ≥98%

Nombres e identificadores

• Sonrisas canónicas: O[13C](=O)c1ccccc1
• IUPAC Name: benzoic acid
• InChIKey: WPYMKLBDIGXBTP-CDYZYAPPSA-N
• INCHI: 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i7+1
• Isómeros SMILES: C1=CC=C(C=C1)[13C](=O)O
• CAS alternativo: 65-85-0(unlabelled)
• Peso molecular: 123.11

Taxonomic Classification

Taxonomy Tree

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

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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive；Moisture sensitive
• Punto de ebullición (°C): 249° C (lit.)
• Punto de fusión (°C): 121-125° C (lit.)
• Peso molecular: 123.110 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 123.04 Da
• Monoisotopic Mass: 123.04 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• Isotope Atom Count: 1
• 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