Ethyl 5-bromo-2-chlorobenzamide - ≥97% , CAS No.150079-92-8

CAS: 150079-92-8 Cat. No.: E1365610 분자식: C₉H₉BrClNO 분자량: 262.53 PubChem CID: 974924

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

정식 스마일

CCNC(=O)C1=C(C=CC(=C1)Br)Cl

IUPAC Name

5-bromo-2-chloro-N-ethylbenzamide

InChIKey

HQSZTPWXSDKGAC-UHFFFAOYSA-N

INCHI

1S/C9H9BrClNO/c1-2-12-9(13)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3,(H,12,13)

이성체 SMILES

CCNC(=O)C1=C(C=CC(=C1)Br)Cl

PubChem CID

974924

분자량

262.53

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Bromobenzenes Chlorobenzenes Aryl bromides Aryl chlorides Vinylogous halides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organobromides Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Chlorobenzene - Halobenzene - Aryl halide - Aryl bromide - Aryl chloride - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organochloride - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-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

화학 및 물리적 특성

• 분자량: 262.530 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 260.956 Da
• Monoisotopic Mass: 260.956 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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