4-(1-Hydroxyethyl)benzoic acid - ≥97% , CAS No.97364-15-3

CAS: 97364-15-3 Cat. No.: H196129 Fórmula: C₉H₁₀O₃ Peso molecular: 166.17 Número CE: 891-125-7

GRADE & PURITY ≥97%

Synonyms

37668KC9FE | UBXQIJLWYJGCCO-UHFFFAOYSA-N | Benzoic acid, P-1-hydroxyethyl- | A858638 | MFCD00870634 | SCHEMBL891852 | 4-(1-hydroxyethyl)benzoic acid | 4-(1-Hydroxy-ethyl)-benzoic acid | 4-(1-hydroxyethyl)-benzoic acid | DTXSID60333442 | Z1198155605 | 4-(1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

37668KC9FE | UBXQIJLWYJGCCO-UHFFFAOYSA-N | Benzoic acid, P-1-hydroxyethyl- | A858638 | MFCD00870634 | SCHEMBL891852 | 4-(1-hydroxyethyl)benzoic acid | 4-(1-Hydroxy-ethyl)-benzoic acid | 4-(1-hydroxyethyl)-benzoic acid | DTXSID60333442 | Z1198155605 | 4-(1

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

528759584

Sorrisos canónicos

CC(C1=CC=C(C=C1)C(=O)O)O

IUPAC Name

4-(1-hydroxyethyl)benzoic acid

InChIKey

UBXQIJLWYJGCCO-UHFFFAOYSA-N

INCHI

1S/C9H10O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3,(H,11,12)

SMILES isoméricas

CC(C1=CC=C(C=C1)C(=O)O)O

Peso molecular

166.17

Reaxy-Rn

3088856

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3088856&ln=

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: Benzoyl derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - 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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 166.170 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1