Benzyl 4-hydroxybenzoate - ≥98% , CAS No.94-18-8

CAS: 94-18-8 Cat. No.: B102189 Formule: C₁₄H₁₂O₃ Poids moléculaire: 228.24 Beilstein Registry Number: 2115995 Numéro CE: 202-311-9

GRADE & PURITY ≥98%

Synonyms

EN300-7101475 | BENZYL HYDROXYBENZOATE [WHO-DD] | STL226811 | SY049476 | NCGC00164155-02 | Tox21_302330 | 4-Hydroxybenzoic acid-benzyl ester | Benzyl 4-hydroxybenzoate, 99% | NSC 8080 | Z19674825 | Benzyl Tegosept | Tox21_112088_1 | SMR001600273 | SR-0100

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Benzyl Paraben is an anti-microbial
It may be used as internal standard for the simultaneous analysis of non-steroidal anti-inflammatory drugs in human plasma and urine using microextraction by packed sorbent and HPLC method;And it may be employed as internal standard for the HPLC determination of rutin, kaempferol, genistein, formononetin and biochanin A in Ononis spinosu roots.

Specifications

Synonymes

EN300-7101475 | BENZYL HYDROXYBENZOATE [WHO-DD] | STL226811 | SY049476 | NCGC00164155-02 | Tox21_302330 | 4-Hydroxybenzoic acid-benzyl ester | Benzyl 4-hydroxybenzoate, 99% | NSC 8080 | Z19674825 | Benzyl Tegosept | Tox21_112088_1 | SMR001600273 | SR-0100

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488180325

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180325

Sourires canoniques

C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O

IUPAC Name

benzyl 4-hydroxybenzoate

InChIKey

MOZDKDIOPSPTBH-UHFFFAOYSA-N

INCHI

1S/C14H12O3/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9,15H,10H2

Isomères SMILES

C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O

WGK Allemagne

3

RTECS

DH2691000

Numéro ONU

3077

Poids moléculaire

228.24

Beilstein

2115995

Reaxy-Rn

2115995

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2115995&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Benzyloxycarbonyls Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzyloxycarbonyl - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.
• External Descriptors: benzoate ester

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

Cibles associées (humaines)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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Cibles associées (non humaines)

Plasmodium falciparum (966862 Activities)

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Dermatophagoides pteronyssinus (58 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in Methanol
• Point de fusion (°C): 109-112°C
• Poids moléculaire: 228.240 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.079 Da
• Monoisotopic Mass: 228.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 238.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 94-18-8, the molecular formula is C14H12O3, and the molecular weight is 228.24 g/mol. InChIKey MOZDKDIOPSPTBH-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.