2-Chlorobenzoic acid-d4 - ≥98%(CP),≥98 atom% D , CAS No.1219795-28-4

CAS: 1219795-28-4 Cat. No.: D757126 Formula: C₇D₄HClO₂ Peso molecolare: 160.59

GRADE & PURITY ≥98%(CP),≥98 atom% D

Synonyms

o-Chlorobenzoic Acid-d4 | 2-CBA-d4 | NSC 15042-d4 | NSC 32737-d4 | o-Chlorobenzoic Acid-d4

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

2-Chlorobenzoic acid-d4 is the deuterium labeled 2-Chlorobenzoic acid.

Specifications

Sinonimi

o-Chlorobenzoic Acid-d4 | 2-CBA-d4 | NSC 15042-d4 | NSC 32737-d4 | o-Chlorobenzoic Acid-d4

Specifiche e purezza

≥98%(CP),≥98 atom% D

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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Purezza

≥98%(CP),≥98 atom% D

Nomi e identificatori

Pubchem Sid

528757018

Sorrisi canonici

C1=CC=C(C(=C1)C(=O)O)Cl

IUPAC Name

2-chloro-3,4,5,6-tetradeuteriobenzoic acid

InChIKey

IKCLCGXPQILATA-RHQRLBAQSA-N

INCHI

1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/i1D,2D,3D,4D

Isomeri SMILES

[2H]C1=C(C(=C(C(=C1[2H])C(=O)O)Cl)[2H])[2H]

CAS alternativo

118-91-2（unlabelled）

Peso molecolare

160.59

Reaxy-Rn

907340

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907340&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 160.590 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.023 Da
• Monoisotopic Mass: 160.023 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 136.000
• Isotope Atom Count: 4
• 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