2-Ethoxy-5-nitrobenzonitrile - ≥97% , CAS No.29669-41-8

CAS: 29669-41-8 Cat. No.: E691799 분자식: C₉H₈N₂O₃ 분자량: 192.174 PubChem CID: 16459917

GRADE & PURITY ≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature,Desiccated

배송

Normal

순수함

≥97%

이름과 식별자

정식 스마일

CCOC1=C(C=C(C=C1)[N+](=O)[O-])C#N

IUPAC Name

2-ethoxy-5-nitrobenzonitrile

InChIKey

QNHGKWZNRFNTDJ-UHFFFAOYSA-N

INCHI

1S/C9H8N2O3/c1-2-14-9-4-3-8(11(12)13)5-7(9)6-10/h3-5H,2H2,1H3

이성체 SMILES

CCOC1=C(C=C(C=C1)[N+](=O)[O-])C#N

PubChem CID

16459917

분자량

192.174

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers Nitroaromatic compounds Benzonitriles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Benzonitrile - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - 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 - Organooxygen compound - Organic oxide - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: 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: 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: 192.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 192.053 Da
• Monoisotopic Mass: 192.053 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 253.000
• 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