2-Hydroxy-5-methylbenzamide - ≥95% , CAS No.39506-61-1

CAS: 39506-61-1 Cat. No.: H724970 분자식: C₈H₉NO₂ 분자량: 151.16 EC 번호: 108-273-9 PubChem CID: 10701987

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

사양 및 순도

≥95%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥95%

이름과 식별자

• 정식 스마일: CC1=CC(=C(C=C1)O)C(=O)N
• IUPAC Name: 2-hydroxy-5-methylbenzamide
• InChIKey: YNAXKCRTFJQYDT-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-5-2-3-7(10)6(4-5)8(9)11/h2-4,10H,1H3,(H2,9,11)
• 이성체 SMILES: CC1=CC(=C(C=C1)O)C(=O)N
• 대체 CAS: 39506-61-1
• PubChem CID: 10701987
• 분자량: 151.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylamides
• Alternative Parents: m-Toluamides Benzamides Para cresols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Primary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylamide - Benzamide - Toluamide - M-toluamide - Benzoyl - P-cresol - Toluene - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Vinylogous acid - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Hydrocarbon derivative - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as salicylamides. These are carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid.
• 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: 151.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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