4（1H-tetrazd-5-yl）benzoicacid - ≥97% , CAS No.34114-12-0

CAS: 34114-12-0 Cat. No.: H136253 Molecular Weight: 190.16 EC Number: 629-993-4

GRADE & PURITY ≥97%

Synonyms

5-(4-carboxyphenyl)tetrazole | AKOS000278863 | AKOS000293197 | YSWG141 | Benzoic acid, 4-(2H-tetrazol-5-yl)- | A6020 | Benzoic acid, 4-(1H-tetrazol-5-yl)- | FT-0684325 | STK662725 | 5-(4-CARBOXYPHENYL)-1H-TETRAZOLE | SY012311 | 4-(2H-tetrazol-5-yl)benzoic

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

5-(4-carboxyphenyl)tetrazole | AKOS000278863 | AKOS000293197 | YSWG141 | Benzoic acid, 4-(2H-tetrazol-5-yl)- | A6020 | Benzoic acid, 4-(1H-tetrazol-5-yl)- | FT-0684325 | STK662725 | 5-(4-CARBOXYPHENYL)-1H-TETRAZOLE | SY012311 | 4-(2H-tetrazol-5-yl)benzoic

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488189499
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189499
• Canonical Smiles: C1=CC(=CC=C1C2=NNN=N2)C(=O)O
• IUPAC Name: 4-(2H-tetrazol-5-yl)benzoic acid
• InChIKey: GEKBULKUEADYRB-UHFFFAOYSA-N
• INCHI: 1S/C8H6N4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,13,14)(H,9,10,11,12)
• Isomeric SMILES: C1=CC(=CC=C1C2=NNN=N2)C(=O)O
• Molecular Weight: 190.16
• Reaxy-Rn: 6202411
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6202411&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Benzoic acids Benzoyl derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Melt Point(°C): 250 °C
• Molecular Weight: 190.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 190.049 Da
• Monoisotopic Mass: 190.049 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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