4′-Nitroacetophenone - ≥97% , CAS No.100-19-6

CAS: 100-19-6 Cat. No.: N105745 Formula: C₈H₇NO₃ Molecular Weight: 165.14 Beilstein Registry Number: 7288 EC Number: 202-827-4

GRADE & PURITY ≥97%

Synonyms

4 inverted exclamation mark -Nitroacetophenone | p-Acetylnitrobenzene | Tox21_200265 | EN300-19195 | NITROACETOPHENONE, P- | AC1233 | 1-(4-Nitrophenyl)ethanone # | 1-Acetyl-4-nitrobenzene | 4nitro acetophenone | 4-nitro acetophenone | F0001-0011 | MLS0021

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4 inverted exclamation mark -Nitroacetophenone | p-Acetylnitrobenzene | Tox21_200265 | EN300-19195 | NITROACETOPHENONE, P- | AC1233 | 1-(4-Nitrophenyl)ethanone # | 1-Acetyl-4-nitrobenzene | 4nitro acetophenone | 4-nitro acetophenone | F0001-0011 | MLS0021

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488180459

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180459

Canonical Smiles

CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

IUPAC Name

1-(4-nitrophenyl)ethanone

InChIKey

YQYGPGKTNQNXMH-UHFFFAOYSA-N

INCHI

1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]

WGK Germany

3

RTECS

AM9627000

UN Number

2811

Packing Group

I

Molecular Weight

165.14

Beilstein

7288

Reaxy-Rn

607777

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=607777&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrobenzenes Acetophenones Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: C-nitro compound - acetophenones

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)

Discover Target: AR

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Salmonella typhimurium (15756 Activities)

Explore this target

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Akr1c9 3-alpha-hydroxysteroid dehydrogenase (27 Activities)

Discover Target: Akr1c9

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

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

Discover Target: Nfe2l2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Easily soluble in hot ethanol, ether, and benzene, insoluble in water.
• Boil Point(°C): 202°C
• Melt Point(°C): 79°C
• Molecular Weight: 165.150 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.043 Da
• Monoisotopic Mass: 165.043 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 189.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% 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 100-19-6, the molecular formula is C8H7NO3, and the molecular weight is 165.14 g/mol. InChIKey YQYGPGKTNQNXMH-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.