4-Hydroxy-3-nitrobenzophenone , CAS No.5464-98-2

CAS: 5464-98-2 Cat. No.: H1043451 PubChem CID: 231150

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)O)[N+](=O)[O-]
• IUPAC Name: (4-hydroxy-3-nitrophenyl)-phenylmethanone
• InChIKey: UUPWIFSQHLDLNE-UHFFFAOYSA-N
• INCHI: 1S/C13H9NO4/c15-12-7-6-10(8-11(12)14(17)18)13(16)9-4-2-1-3-5-9/h1-8,15H
• 이성체 SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)O)[N+](=O)[O-]
• 대체 CAS: 5464-98-2
• PubChem CID: 231150
• NSC 번호: 26791

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Nitrophenols Nitrobenzenes Nitroaromatic compounds Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Nitrophenol - Nitrobenzene - Benzoyl - Nitroaromatic compound - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Ketone - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a 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

화학 및 물리적 특성

• 분자량: 243.210 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 243.053 Da
• Monoisotopic Mass: 243.053 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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

자주 묻는 질문

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5464-98-2. InChIKey UUPWIFSQHLDLNE-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.