4-Bromobenzamide - ≥98%(HPLC) , CAS No.698-67-9

CAS: 698-67-9 Cat. No.: B133990 分子式: BrC₆H₄CONH₂ 分子量: 200.03 EC番号: 211-817-9

グレード＆純度 ≥98%(HPLC)

Synonyms

Q5Y2274MYS | SB77820 | NSC 404792 | PD121459 | FT-0617857 | EINECS 211-817-9 | Z33546526 | STL367696 | 4-Bromobenzamide, 97% | BDBM50106186 | BRN 1859981 | SY020099 | 4-Bromobenzamide | 4-Bromo-benzamide | Benzamide, 4-bromo- | STR03150 | B4216 | AKOS0002

Storage

Room temperature

Shipped In

Normal

概要

4-Bromobenzamide was used in the preparation of (N-benzylpiperidin-4-yl)-4-tri-n-butylstannylbenzamide

仕様

同義語

Q5Y2274MYS | SB77820 | NSC 404792 | PD121459 | FT-0617857 | EINECS 211-817-9 | Z33546526 | STL367696 | 4-Bromobenzamide, 97% | BDBM50106186 | BRN 1859981 | SY020099 | 4-Bromobenzamide | 4-Bromo-benzamide | Benzamide, 4-bromo- | STR03150 | B4216 | AKOS0002

仕様と純度

≥98%(HPLC)

保管条件

Room temperature

入荷

Normal

純度

≥98%(HPLC)

名前と識別子

パブケム・シド

488184382

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488184382

カノニカル・スマイル

C1=CC(=CC=C1C(=O)N)Br

IUPAC Name

4-bromobenzamide

InChIKey

ZRWNRAJCPNLYAK-UHFFFAOYSA-N

INCHI

1S/C7H6BrNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)

異性体SMILES

C1=CC(=CC=C1C(=O)N)Br

WGKドイツ

3

RTECS

CV2365800

分子量

200.03

Reaxy-Rn

1859981

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859981&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 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
• 分類: 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 Benzoyl derivatives Bromobenzenes Aryl bromides Primary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• 説明: 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

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作用メカニズム

化学的性質と物理的性質

• 融点（°C）: 190-193°C
• 分子量: 200.030 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 198.963 Da
• Monoisotopic Mass: 198.963 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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