3-Bromo-5-nitroanisole - ≥97% , CAS No.16618-67-0

CAS: 16618-67-0 Cat. No.: B153138 Fórmula: C₇H₆BrNO₃ Peso molecular: 232.03 Número CE: 676-306-9

GRAU & PUREZA ≥97%

Synonyms

AKOS015834267 | AC-5989 | MEQKSFQEPDRNEQ-UHFFFAOYSA-N | DTXSID40486122 | 3-Bromo-5-nitroanisole | AM20030112 | SY019518 | 1-bromo-3-methoxy-5-nitrobenzene;3-Bromo-5-nitroanisole | A23184 | BENZENE, 1-BROMO-3-METHOXY-5-NITRO- | Z1065885488 | BBL103564 | BC

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

AKOS015834267 | AC-5989 | MEQKSFQEPDRNEQ-UHFFFAOYSA-N | DTXSID40486122 | 3-Bromo-5-nitroanisole | AM20030112 | SY019518 | 1-bromo-3-methoxy-5-nitrobenzene;3-Bromo-5-nitroanisole | A23184 | BENZENE, 1-BROMO-3-METHOXY-5-NITRO- | Z1065885488 | BBL103564 | BC

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488198016

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198016

Sorrisos canónicos

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

IUPAC Name

1-bromo-3-methoxy-5-nitrobenzene

InChIKey

MEQKSFQEPDRNEQ-UHFFFAOYSA-N

INCHI

1S/C7H6BrNO3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,1H3

SMILES isoméricas

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

Peso molecular

232.03

Reaxy-Rn

1947332

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1947332&ln=

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: Methoxyanilines Phenoxy compounds Anisoles Nitroaromatic compounds Methoxybenzenes Alkyl aryl ethers Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organobromides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 88 °C
• Peso molecular: 232.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.953 Da
• Monoisotopic Mass: 230.953 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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