3-Isopropylbenzoic acid - ≥98% , CAS No.5651-47-8

CAS: 5651-47-8 Cat. No.: I185245 Molecular Weight: 164.20 EC Number: 629-952-0

GRADE & PURITY ≥98%

Synonyms

SY139415 | 3-propane-2-ylbenzoic acid | MFCD09038906 | FT-0650402 | Benzoic acid, 3-(1-methylethyl)- | NSC 59899 | DTXSID60205054 | m-isopropylbenzoic acid | NSC59899 | NSC-59899 | 3-Isopropylbenzoic acid | 3-isopropyl-benzoic acid | 3-isopropylbenzoic ac

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SY139415 | 3-propane-2-ylbenzoic acid | MFCD09038906 | FT-0650402 | Benzoic acid, 3-(1-methylethyl)- | NSC 59899 | DTXSID60205054 | m-isopropylbenzoic acid | NSC59899 | NSC-59899 | 3-Isopropylbenzoic acid | 3-isopropyl-benzoic acid | 3-isopropylbenzoic ac

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=CC=C1)C(=O)O
• IUPAC Name: 3-propan-2-ylbenzoic acid
• InChIKey: DLYVSJDCQZVKMD-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-7(2)8-4-3-5-9(6-8)10(11)12/h3-7H,1-2H3,(H,11,12)
• Isomeric SMILES: CC(C)C1=CC(=CC=C1)C(=O)O
• Molecular Weight: 164.20
• Reaxy-Rn: 1938533
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1938533&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Benzoic acid - Benzoic acid or derivatives - Benzoyl - Monocarboxylic acid or derivatives - 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 cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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

• Molecular Weight: 164.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 163.000
• 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