Bromoacetic acid-¹³C₂ - ≥99 atom% 13C,≥99% , CAS No.52947-00-9

CAS: 52947-00-9 Cat. No.: B473922 Formule: Br¹³CH₂¹³CO₂H Poids moléculaire: 140.93 Numéro CE: 685-275-0

GRADE & PURITY ≥99 atom% 13C,≥99%

Synonyms

AKOS015893932 | Bromoacetic-1,2-13C2 Acid | SCHEMBL1332313 | 13C Labeled bromoacetic acid | Bromoacetic acid-13C2, 99 atom % 13C | Bromoacetic-13c2 acid | Bromoacetic acid-13C2

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonymes

AKOS015893932 | Bromoacetic-1,2-13C2 Acid | SCHEMBL1332313 | 13C Labeled bromoacetic acid | Bromoacetic acid-13C2, 99 atom % 13C | Bromoacetic-13c2 acid | Bromoacetic acid-13C2

Spécifications et pureté

≥99 atom% 13C,≥99%

Conditions de stockage de stockage

Protected from light,Room temperature,Argon charged

Expédié en

Normal

Pureté

≥99 atom% 13C,≥99%

Noms et identifiants

Sourires canoniques

C(C(=O)O)Br

IUPAC Name

2-bromoacetic acid

InChIKey

KDPAWGWELVVRCH-ZDOIIHCHSA-N

INCHI

1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/i1+1,2+1

Isomères SMILES

[13CH2]([13C](=O)O)Br

CAS alternatif

79-08-3（unlabelled）

Poids moléculaire

140.93

Reaxy-Rn

506167

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506167&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
• 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

Propriétés chimiques et physiques

• Sensibilité: Light sensitive；Moisture sensitive
• Point d'ébullition (°C): 208 °C (lit.)
• Point de fusion (°C): 47-49 °C (lit.)
• Poids moléculaire: 140.930 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 139.938 Da
• Monoisotopic Mass: 139.938 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 42.900
• Isotope Atom Count: 2
• 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