3,4-Dimethylbenzohydrazide - ≥95% , CAS No.42596-61-2

CAS: 42596-61-2 Cat. No.: D589098 분자식: C₉H₁₂N₂O 분자량: 164.21

등급 & 순도 ≥95%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

사양

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Protected from light,Argon charged

배송

Wet ice

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순수함

≥95%

이름과 식별자

Pubchem Sid

528757909

정식 스마일

CC1=C(C=C(C=C1)C(=O)NN)C

IUPAC Name

3,4-dimethylbenzohydrazide

InChIKey

HLRJRJKXLKZPKM-UHFFFAOYSA-N

INCHI

1S/C9H12N2O/c1-6-3-4-8(5-7(6)2)9(12)11-10/h3-5H,10H2,1-2H3,(H,11,12)

이성체 SMILES

CC1=C(C=C(C=C1)C(=O)NN)C

분자량

164.21

Reaxy-Rn

2088284

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2088284&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: o-Xylenes Benzoyl derivatives Carboxylic acid hydrazides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - O-xylene - Xylene - Benzoyl - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a 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: 164.200 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.095 Da
• Monoisotopic Mass: 164.095 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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