4-Nitrodiphenylmethane - ≥98%(GC) , CAS No.1817-77-2

CAS: 1817-77-2 Cat. No.: N159723 分子式: C₁₃H₁₁NO₂ 分子量: 213.24 Beilstein Registry Number: 5(4)1852 EC番号: 624-252-1

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS015837517 | BRN 1108135 | ISOAMYL SALICYLATE [MI] | NSC 97261 | C13H11NO2 | SCHEMBL267666 | NSC97261 | NSC-97261 | MFCD00024783 | 4-benzyl-nitrobenzene | NSC631623 | NSC-631623 | 4-Nitrodiphenylmethane | 1-Benzyl-4-nitrobenzene | 1-benzyl-4-nitro-benz

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

AKOS015837517 | BRN 1108135 | ISOAMYL SALICYLATE [MI] | NSC 97261 | C13H11NO2 | SCHEMBL267666 | NSC97261 | NSC-97261 | MFCD00024783 | 4-benzyl-nitrobenzene | NSC631623 | NSC-631623 | 4-Nitrodiphenylmethane | 1-Benzyl-4-nitrobenzene | 1-benzyl-4-nitro-benz

仕様と純度

≥98%(GC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

カノニカル・スマイル

C1=CC=C(C=C1)CC2=CC=C(C=C2)[N+](=O)[O-]

IUPAC Name

1-benzyl-4-nitrobenzene

InChIKey

IDSGFSCSMXRJON-UHFFFAOYSA-N

INCHI

1S/C13H11NO2/c15-14(16)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2

異性体SMILES

C1=CC=C(C=C1)CC2=CC=C(C=C2)[N+](=O)[O-]

WGKドイツ

3

分子量

213.24

Beilstein

5(4)1852

Reaxy-Rn

1875552

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1875552&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Nitrobenzene - Nitroaromatic compound - 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 nitrogen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by 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

化学的性質と物理的性質

• 感度: Air Sensitive
• 引火点（°F）: >230 °F
• 引火点（°C）: >110 °C
• 沸点（°C）: 160°C/1mmHg(lit.)
• 融点（°C）: 29 °C
• 分子量: 213.230 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 213.079 Da
• Monoisotopic Mass: 213.079 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 223.000
• 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