1-(3-Nitrophenyl)ethanamine - ≥95% , CAS No.90271-37-7

CAS: 90271-37-7 Cat. No.: E690546 分子式: C₈H₁₀N₂O₂ 分子量: 166.18 PubChem CID: 591996

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

仕様と純度

≥95%

保管条件

Store at 2-8°C,Protected from light

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥95%

名前と識別子

• パブケム・シド: 528754022
• カノニカル・スマイル: CC(C1=CC(=CC=C1)[N+](=O)[O-])N
• IUPAC Name: 1-(3-nitrophenyl)ethanamine
• InChIKey: AVIBPONLEKDCPQ-UHFFFAOYSA-N
• INCHI: 1S/C8H10N2O2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,9H2,1H3
• 異性体SMILES: CC(C1=CC(=CC=C1)[N+](=O)[O-])N
• PubChem CID: 591996
• 分子量: 166.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aralkylamine - 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 - Primary aliphatic amine - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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

• 分子量: 166.180 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 166.074 Da
• Monoisotopic Mass: 166.074 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1