3-Methoxy-4-nitrobenzaldehyde - ≥95% , CAS No.80410-57-7

CAS: 80410-57-7 Cat. No.: M590219 분자식: C₈H₇NO₄ 분자량: 181.15 EC 번호: 847-861-6

GRADE & PURITY ≥95%

Synonyms

3-METHOXY-4-NITROBENZALDEHYDE | 3-methoxy-4-nitro-benzaldehyde | WUTIWOZYHHSBBU-UHFFFAOYSA-N | EN300-124541 | MFCD08703367 | A916088 | Z959304258 | DS-13771 | AKOS011395915 | DTXSID90467486 | SCHEMBL1159451 | NICOTINOYLAZIDE | O11030

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

동의어

3-METHOXY-4-NITROBENZALDEHYDE | 3-methoxy-4-nitro-benzaldehyde | WUTIWOZYHHSBBU-UHFFFAOYSA-N | EN300-124541 | MFCD08703367 | A916088 | Z959304258 | DS-13771 | AKOS011395915 | DTXSID90467486 | SCHEMBL1159451 | NICOTINOYLAZIDE | O11030

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Argon charged

배송

Wet ice

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순수함

≥95%

이름과 식별자

정식 스마일

COC1=C(C=CC(=C1)C=O)[N+](=O)[O-]

IUPAC Name

3-methoxy-4-nitrobenzaldehyde

InChIKey

WUTIWOZYHHSBBU-UHFFFAOYSA-N

INCHI

1S/C8H7NO4/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3

이성체 SMILES

COC1=C(C=CC(=C1)C=O)[N+](=O)[O-]

분자량

181.15

Reaxy-Rn

2525306

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2525306&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: Nitrobenzaldehydes Methoxyanilines Phenoxy compounds Anisoles Benzaldehydes Benzoyl derivatives Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Nitrobenzaldehyde - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Organic nitro compound - C-nitro compound - Ether - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organic salt - Aldehyde - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - Organic cation - 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: 181.150 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 181.038 Da
• Monoisotopic Mass: 181.038 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 201.000
• 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