4,4'-Dimethylbenzoin - ≥95% , CAS No.1218-89-9

CAS: 1218-89-9 Cat. No.: D154184 Summenformel: C₁₆H₁₆O₂ Molekulargewicht: 240.3

GRADE & PURITY ≥95%

Synonyms

4,4/'-Dimethylbenzoin | 4.4'-dimethylbenzoin | SULFADIMETHOXINE IMPURITY A [EP IMPURITY] | FT-0770024 | NSC13677 | NSC-13677 | InChI=1/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3 | MFCD00128112 | SCHEMBL66875 | 2-Hydrox

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

4,4/'-Dimethylbenzoin | 4.4'-dimethylbenzoin | SULFADIMETHOXINE IMPURITY A [EP IMPURITY] | FT-0770024 | NSC13677 | NSC-13677 | InChI=1/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3 | MFCD00128112 | SCHEMBL66875 | 2-Hydrox

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

488188748

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188748

Kanonisches Lächeln

CC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)C)O

IUPAC Name

2-hydroxy-1,2-bis(4-methylphenyl)ethanone

InChIKey

NBYSFWKNMLCZLO-UHFFFAOYSA-N

INCHI

1S/C16H16O2/c1-11-3-7-13(8-4-11)15(17)16(18)14-9-5-12(2)6-10-14/h3-10,15,17H,1-2H3

Isomere SMILES

CC1=CC=C(C=C1)C(C(=O)C2=CC=C(C=C2)C)O

Molekulargewicht

240.3

Reaxy-Rn

2215054

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2215054&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Stilbenes
• Subclass: Benzoins
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoins
• Alternative Parents: Alkyl-phenylketones Benzoyl derivatives Aryl alkyl ketones Toluenes 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 - Toluene - Benzenoid - Acyloin - Monocyclic benzene moiety - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Aromatic alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: 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: 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

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 210°C/1mmHg(lit.)
• Schmelzpunkt (°C): 88 °C
• Molekulargewicht: 240.300 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 240.115 Da
• Monoisotopic Mass: 240.115 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 271.000
• 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