ácido 3-(hidroximetil)benzoico - ≥98% , CAS No.28286-79-5

CAS: 28286-79-5 Cat. No.: H192514 Peso molecular: 152.15 Número EC: 803-439-3

GRADE & PURITY ≥98%

Synonyms

3-hydroxymethyl benzoic acid | TS-02012 | Z385458084 | FT-0649484 | J-510881 | EN300-56953 | 3-Hydroxymethylbenzoic acid | 3-Hydroxymethyl-benzoic acid | A876747 | SCHEMBL129182 | 3-(Hydroxymethyl)benzoicAcid | AMY30313 | 3-(hydroxymethyl)benzenecarboxyli

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Sinónimos

3-hydroxymethyl benzoic acid | TS-02012 | Z385458084 | FT-0649484 | J-510881 | EN300-56953 | 3-Hydroxymethylbenzoic acid | 3-Hydroxymethyl-benzoic acid | A876747 | SCHEMBL129182 | 3-(Hydroxymethyl)benzoicAcid | AMY30313 | 3-(hydroxymethyl)benzenecarboxyli

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188542
• Sonrisas canónicas: C1=CC(=CC(=C1)C(=O)O)CO
• IUPAC Name: 3-(hydroxymethyl)benzoic acid
• InChIKey: UOKBFIOAEPCADP-UHFFFAOYSA-N
• INCHI: 1S/C8H8O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2,(H,10,11)
• Isómeros SMILES: C1=CC(=CC(=C1)C(=O)O)CO
• Peso molecular: 152.15
• Reaxy-Rn: 3117773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3117773&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzyl alcohols Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzyl alcohol - Benzoyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 152.150 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 152.047 Da
• Monoisotopic Mass: 152.047 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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

Referencias

1. Jinbao Xu, Weiguo Liang, Jie Zhang, Zhixian Dong, Caihong Lei.  (2022)  Synthesis of side-chain functional Poly(ε-caprolactone) via the versatile and robust organo-promoted esterification reaction.  EUROPEAN POLYMER JOURNAL,      [PMID:] [10.1016/j.eurpolymj.2022.111526]