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4-(1-Methyl-5-imidazolyl)benzoic Acid - ≥95%, high purity , CAS No.305806-38-6

COA

Grade & Purity:

≥95%

Cas Number: 305806-38-6
PubChem CID: 53426117

In stock

Item Number

B733625

Grouped product items
SKU	Size	Availability	Price	Qty
B733625-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$201.90
B733625-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$499.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Imidazoles
      - Level5 Substituted imidazoles
        Level6 Phenylimidazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Imidazoles
Intermediate Tree Nodes	Substituted imidazoles
Direct Parent	Phenylimidazoles
Alternative Parents	Benzoic acids Imidazolyl carboxylic acids and derivatives Benzoyl derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	4-phenylimidazole - 5-phenylimidazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Imidazolyl carboxylic acid derivative - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
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

Names and Identifiers

IUPAC Name	4-(3-methylimidazol-4-yl)benzoic acid
INCHI	InChI=1S/C11H10N2O2/c1-13-7-12-6-10(13)8-2-4-9(5-3-8)11(14)15/h2-7H,1H3,(H,14,15)
InChIKey	VRUJRMUIEJAVSP-UHFFFAOYSA-N
Smiles	CN1C=NC=C1C2=CC=C(C=C2)C(=O)O
Isomeric SMILES	CN1C=NC=C1C2=CC=C(C=C2)C(=O)O
Alternate CAS	305806-38-6
PubChem CID	53426117

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	202.210 g/mol
XLogP3	1.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	202.074 Da
Monoisotopic Mass	202.074 Da
Topological Polar Surface Area	55.100 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	237.000
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	1

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