2-Propoxybenzoic Acid - ≥98% , CAS No.2100-31-4

CAS: 2100-31-4 Cat. No.: P132960 Fórmula: C₁₀H₁₂O₃ Peso molecular: 180.2 Beilstein Registry Number: 10(3)98 Número CE: 606-685-8 PubChem CID: 539215

GRAU & PUREZA ≥98%

Synonyms

2-n-propoxybenzoic acid | 2-Propoxy-benzoic Acid | propyloxybenzoic acid

Storage

Store at 2-8°C

Shipped In

Wet ice

Especificações

Sinónimos

2-n-propoxybenzoic acid | 2-Propoxy-benzoic Acid | propyloxybenzoic acid

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504759173

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759173

Sorrisos canónicos

CCCOC1=CC=CC=C1C(=O)O

IUPAC Name

2-propoxybenzoic acid

InChIKey

OXOWWPXTTOCKKU-UHFFFAOYSA-N

INCHI

1S/C10H12O3/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

SMILES isoméricas

CCCOC1=CC=CC=C1C(=O)O

PubChem CID

539215

Peso molecular

180.2

Beilstein

10(3)98

Reaxy-Rn

3089998

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: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

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

Propriedades químicas e físicas

• Solubilidade: Soluble in methanol
• Ponto de ebulição (°C): 207°C/40mmHg
• Ponto de fusão (°C): 36-40°C
• Peso molecular: 180.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• 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