4-Bromo-3-methoxybenzamide - ≥98% , CAS No.176961-57-2

CAS: 176961-57-2 Cat. No.: B182162 Fórmula: C₈H₈BrNO₂ Peso molecular: 230.06 Número EC: 115-696-2

GRADE & PURITY ≥98%

Synonyms

FT-0722972 | AKOS015834865 | SCHEMBL432016 | YHMZDFBWPAFJOJ-UHFFFAOYSA-N | 4-Bromo-3-methoxybenzamide 98per cent | A881491 | 4-Bromo-3-methoxybenzamide | SB76885 | MFCD09475887 | EN300-7392277 | PS-3469 | DTXSID90622457 | BHA96157 | Benzamide, 4-bromo-3-m

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

FT-0722972 | AKOS015834865 | SCHEMBL432016 | YHMZDFBWPAFJOJ-UHFFFAOYSA-N | 4-Bromo-3-methoxybenzamide 98per cent | A881491 | 4-Bromo-3-methoxybenzamide | SB76885 | MFCD09475887 | EN300-7392277 | PS-3469 | DTXSID90622457 | BHA96157 | Benzamide, 4-bromo-3-m

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

Sonrisas canónicas

COC1=C(C=CC(=C1)C(=O)N)Br

IUPAC Name

4-bromo-3-methoxybenzamide

InChIKey

YHMZDFBWPAFJOJ-UHFFFAOYSA-N

INCHI

1S/C8H8BrNO2/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H2,10,11)

Isómeros SMILES

COC1=C(C=CC(=C1)C(=O)N)Br

Peso molecular

230.06

Reaxy-Rn

13574768

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13574768&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Primary carboxylic acid amides Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Anisole - Benzoyl - Phenol ether - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organohalogen compound - Organobromide - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of 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

Propiedades químicas y físicas

• Peso molecular: 230.060 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 228.974 Da
• Monoisotopic Mass: 228.974 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 174.000
• 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