2,4-DINITROPHENETOLE - ≥97% , CAS No.610-54-8

CAS: 610-54-8 Cat. No.: D171162 분자식: C₈H₈N₂O₅ 분자량: 212.163 EC 번호: 210-228-4

GRADE & PURITY ≥97%

Synonyms

NSC6227 | NSC-6227 | InChI=1/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3 | SCHEMBL1984504 | Tetrahydrofurfurylbenzoate | 2,4-Dinitrophenetol | BS-22807 | Phenetole,4-dinitro- | AKOS000414636 | YSOKMOXAGMIZFZ-UHFFFAOYSA- | MFCD00024224 |

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

동의어

NSC6227 | NSC-6227 | InChI=1/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3 | SCHEMBL1984504 | Tetrahydrofurfurylbenzoate | 2,4-Dinitrophenetol | BS-22807 | Phenetole,4-dinitro- | AKOS000414636 | YSOKMOXAGMIZFZ-UHFFFAOYSA- | MFCD00024224 |

사양 및 순도

≥97%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 504752215
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752215
• 정식 스마일: CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1-ethoxy-2,4-dinitrobenzene
• InChIKey: YSOKMOXAGMIZFZ-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
• 이성체 SMILES: CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
• 분자량: 212.163
• Reaxy-Rn: 1884582
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1884582&ln=

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 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 - Phenoxy compound - Nitroaromatic compound - Phenol ether - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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: C-nitro compound - aromatic ether

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

• 끓는점(°C): 211 °C/15 mmHg
• 녹는점(°C): 84-87°C
• 분자량: 212.160 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 212.043 Da
• Monoisotopic Mass: 212.043 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 246.000
• 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