3-(Hydroxymethyl)benzoic acid - ≥98% , CAS No.28286-79-5

CAS: 28286-79-5 Cat. No.: H192514 分子式: C₈H₈O₃ 分子量: 152.15 EC番号: 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

Room temperature

Shipped In

Normal

Specifications

同義語

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

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488188542

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488188542

カノニカル・スマイル

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)

異性体SMILES

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

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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