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

CAS: 176961-57-2 Cat. No.: B182162 Summenformel: C₈H₈BrNO₂ Molekulargewicht: 230.06 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: 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)
• Isomere SMILES: COC1=C(C=CC(=C1)C(=O)N)Br
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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