Benzoin - ≥99.5% , CAS No.119-53-9

CAS: 119-53-9 Cat. No.: B100919 Formula: C₁₄H₁₂O₂ Molecular Weight: 212.24 Beilstein Registry Number: 391839 EC Number: 204-331-3

GRADE & PURITY ≥99.5%

Synonyms

.alpha.-Hydroxybenzyl phenyl ketone | AC-11139 | FEMA 2132 | NCGC00091396-05 | Wy 42956 | a-Hydroxy-a-phenylacetophenone | Benzoin (VAN) | Benzoin 100 microg/mL in Acetonitrile | Benzoin Zone Refined (number of passes:40) | Benzoin, purified by sublimatio

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

.alpha.-Hydroxybenzyl phenyl ketone | AC-11139 | FEMA 2132 | NCGC00091396-05 | Wy 42956 | a-Hydroxy-a-phenylacetophenone | Benzoin (VAN) | Benzoin 100 microg/mL in Acetonitrile | Benzoin Zone Refined (number of passes:40) | Benzoin, purified by sublimatio

Specifications & Purity

≥99.5%

Storage

Room temperature

Shipped In

Normal

Purity

≥99.5%

Names and Identifiers

Pubchem Sid

504751665

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751665

Canonical Smiles

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

IUPAC Name

2-hydroxy-1,2-diphenylethanone

InChIKey

ISAOCJYIOMOJEB-UHFFFAOYSA-N

INCHI

1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

Isomeric SMILES

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

WGK Germany

2

RTECS

DI1590000

Molecular Weight

212.24

Beilstein

391839

Reaxy-Rn

391839

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=391839&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes
      • Subclass Benzoins

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Benzoins
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoins
• Alternative Parents: Alkyl-phenylketones Benzoyl derivatives Aryl alkyl ketones Acyloins Alpha-hydroxy ketones Secondary alcohols Organic oxides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoin - Alkyl-phenylketone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Acyloin - Monocyclic benzene moiety - Benzenoid - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoins. These are organic compounds containing a 1,2-hydroxy ketone attached to two phenyl groups.
• External Descriptors: benzoin

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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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BCHE Tclin Butyrylcholinesterase (7174 Activities)

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CES2 Tchem Carboxylesterase 2 (583 Activities)

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CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

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CCF-STTG1 (114 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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GMNN Tbio Geminin (128009 Activities)

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

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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

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Associated Targets(non-human)

PIK3CA PI3-kinase p110-alpha subunit (51 Activities)

Discover Target: PIK3CA

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Hdac6 Histone deacetylase 6 (222 Activities)

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Plasmodium falciparum (966862 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Discover Target: Nfe2l2

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in chlorine. Slightly soluble in water, ethanol and ether.
• Sensitivity: Moisture sensitive.
• x_flash_point_drop_fahrenheit: 338 °F
• x_flash_point_drop_centigrade: 181℃
• x_boil_point_char: 334°C
• x_melt_point_char: 137°C
• Molecular Weight: 212.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.084 Da
• Monoisotopic Mass: 212.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 225.000
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥99.5% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 119-53-9, the molecular formula is C14H12O2, and the molecular weight is 212.24 g/mol. InChIKey ISAOCJYIOMOJEB-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.