2-Bromo-2'-acetonaphthone - ≥98% , CAS No.613-54-7

CAS: 613-54-7 Cat. No.: B100596 Formule: C₁₂H₉BrO Poids moléculaire: 249.1 Numéro CE: 210-348-7

GRADE & PURITY ≥98%

Synonyms

2-Bromo-2'-acetonaphthone, 99% | 2-(2-bromoacetyl)naphthalene | AI3-00186 | DTXSID70210199 | bromomethyl-2-naphthyl ketone | InChI=1/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2 | Z104481098 | BB 0218676 | B1259 | MFCD00004109 | alpha-Bromo-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

2-Bromo-2'-acetonaphthone, 99% | 2-(2-bromoacetyl)naphthalene | AI3-00186 | DTXSID70210199 | bromomethyl-2-naphthyl ketone | InChI=1/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2 | Z104481098 | BB 0218676 | B1259 | MFCD00004109 | alpha-Bromo-2

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 508808552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508808552
• Sourires canoniques: C1=CC=C2C=C(C=CC2=C1)C(=O)CBr
• IUPAC Name: 2-bromo-1-naphthalen-2-ylethanone
• InChIKey: YHXHHGDUANVQHE-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2
• Isomères SMILES: C1=CC=C2C=C(C=CC2=C1)C(=O)CBr
• WGK Allemagne: 3
• Numéro ONU: 3261
• Poids moléculaire: 249.1
• Reaxy-Rn: 639153
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=639153&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Aryl alkyl ketones Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthalene - Aryl alkyl ketone - Aryl ketone - Alpha-haloketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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

Cibles associées (non humaines)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Insoluble in water
• Sensibilité: light sensitive
• Point de fusion (°C): 84°C
• Poids moléculaire: 249.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 247.984 Da
• Monoisotopic Mass: 247.984 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• 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

Références

1. Xiuping Yin, Xinxing Li, Xuyi Li, Malgorzata Biczysko, Shourong Zhu, Jiaqiang Xu, Yue-Ling Bai.  (2023)  Isomerization-induced fluorescence enhancement of two new viologen derivatives: mechanism insight and DFT calculations.  Chemical Science,  14  (25): (7016-7025).  [PMID:37389262] [10.1039/D3SC02051G]