4-Nitroanisole - ≥98% , CAS No.100-17-4

CAS: 100-17-4 Cat. No.: N105584 Formule: C₇H₇NO₃ Poids moléculaire: 153.14 Beilstein Registry Number: 1865361 Numéro CE: 202-825-3

GRADE & PURITY ≥98%

Synonyms

AB01095048-03 | DTXSID9059208 | SCHEMBL14406394 | UNII-G989Z7WOLH | WLN: WNR DO1 | Benzene, 1-methoxy-4-nitro- | NITROANISOLE, P- | p-Nitroanisol | Anisole, p-nitro- | NCGC00340123-01 | 1-Methoxy-4-nitrobenzene | 1-methoxy-4-nitro-benzene | AI3-00189 | P-

Storage

Room temperature,Desiccated

Shipped In

FedEx DG Service

Vue d’ensemble

4-Nitroanisole undergoes photochemical nucleophilic aromatic substitution by hydroxide ion to form 4-methoxyphenol and 4-nitrophenol.

Specifications

Synonymes

AB01095048-03 | DTXSID9059208 | SCHEMBL14406394 | UNII-G989Z7WOLH | WLN: WNR DO1 | Benzene, 1-methoxy-4-nitro- | NITROANISOLE, P- | p-Nitroanisol | Anisole, p-nitro- | NCGC00340123-01 | 1-Methoxy-4-nitrobenzene | 1-methoxy-4-nitro-benzene | AI3-00189 | P-

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

4-Nitroanisole is O-demethylated to 4-nitrophenol by human liver microsomes

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

FedEx DG Service

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 488180457
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180457
• Sourires canoniques: COC1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: 1-methoxy-4-nitrobenzene
• InChIKey: BNUHAJGCKIQFGE-UHFFFAOYSA-N
• INCHI: 1S/C7H7NO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
• Isomères SMILES: COC1=CC=C(C=C1)[N+](=O)[O-]
• WGK Allemagne: 1
• RTECS: BZ8800000
• Numéro ONU: 2730(liquid)3458(solid)
• Groupe d'emballage: III
• Poids moléculaire: 153.14
• Beilstein: 1865361
• Reaxy-Rn: 1865361
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1865361&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• External Descriptors: 4-nitroanisoles

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)

ALB Tchem Serum albumin (2651 Activities)

Discover Target: ALB

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

Cibles associées (non humaines)

Salmonella typhimurium (15756 Activities)

Explore this target

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, soluble in most organic solvents such as ethanol and ether.
• Point d'éclair (°F): 266 °F
• Point d'éclair (°C): 130℃
• Point d'ébullition (°C): 274°C
• Point de fusion (°C): 54°C
• Poids moléculaire: 153.140 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 153.043 Da
• Monoisotopic Mass: 153.043 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 135.000
• 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