5-Bromo-4-methoxy-2-nitrobenzaldehyde - ≥98% , CAS No.1036757-01-3

CAS: 1036757-01-3 Cat. No.: B987619 Formula: C₈H₆BrNO₄ Peso molecolare: 260.04 PubChem CID: 87261152

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

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

IUPAC Name

5-bromo-4-methoxy-2-nitrobenzaldehyde

InChIKey

JFPPLTWYKBBEMN-UHFFFAOYSA-N

INCHI

1S/C8H6BrNO4/c1-14-8-3-7(10(12)13)5(4-11)2-6(8)9/h2-4H,1H3

Isomeri SMILES

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

PubChem CID

87261152

Peso molecolare

260.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Nitrobenzaldehydes Methoxyanilines Anisoles Benzaldehydes Benzoyl derivatives Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Bromobenzenes Alkyl aryl ethers Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organonitrogen compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitrophenyl ether - Methoxyaniline - Anisole - Benzaldehyde - Benzoyl - Phenol ether - Methoxybenzene - Nitroaromatic compound - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl bromide - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Organic oxoazanium - Organic oxide - Organic oxygen compound - Organic salt - Aldehyde - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 260.040 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 258.948 Da
• Monoisotopic Mass: 258.948 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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