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

CAS: 5651-47-8 Cat. No.: I185245 Peso molecular: 164.20 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: CC(C)C1=CC(=CC=C1)C(=O)O
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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