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Benzoic acid-(phenyl-¹³C₆) - ≥99 atom% 13C , CAS No.125945-98-4

Benzoic acid-(phenyl-¹³C₆) - ≥99 atom% 13C , CAS No.125945-98-4

Name: Benzoic acid-(phenyl-¹³C₆) - ≥99 atom% 13C , CAS No.125945-98-4
SKU: B473822
Availability: InStock

CAS: 125945-98-4 Cat. No.: B473822 Formule: ¹³C₆H₅CO₂H Poids moléculaire: 128.08 Numéro CE: 621-094-5

COA

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DISPONIBLE À COMMANDE

GRADE & PURITY ≥99 atom% 13C

Synonyms

Storage

Room temperature

Specifications Noms et identifiants Documentation Advanced Data Taxonomic Classification Structure 3D Certificats (CoA, COO, BSE/TSE et tableau d'analyse) Propriétés chimiques et physiques Calculateurs de solution Avis

🧪

Why this grade

≥99 atom% 13C for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonymes

Spécifications et pureté

≥99 atom% 13C

Conditions de stockage de stockage

Room temperature

Pureté

≥99 atom% 13C

Noms et identifiants

Sourires canoniques

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

IUPAC Name

(1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acid

InChIKey

WPYMKLBDIGXBTP-IDEBNGHGSA-N

INCHI

1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1

Isomères SMILES

[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)C(=O)O

WGK Allemagne

Poids moléculaire

128.08

Reaxy-Rn

636131

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636131&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

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 Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid - Benzoyl - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	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
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

Structure 3D

Certificats (CoA, COO, BSE/TSE et tableau d'analyse)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propriétés chimiques et physiques

Poids moléculaire	128.077 g/mol
XLogP3	1.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	128.057 Da
Monoisotopic Mass	128.057 Da
Topological Polar Surface Area	37.300 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	103.000
Isotope Atom Count	6
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

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