3-chloro-2-formylbenzonitrile - ≥97% , CAS No.1256561-76-8

CAS: 1256561-76-8 Cat. No.: C680500 분자식: C₈H₄ClNO 분자량: 165.57 PubChem CID: 59589321

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

사양 및 순도

≥97%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥97%

이름과 식별자

• 정식 스마일: C1=CC(=C(C(=C1)Cl)C=O)C#N
• IUPAC Name: 3-chloro-2-formylbenzonitrile
• InChIKey: XUBCIKLKCYMPBA-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClNO/c9-8-3-1-2-6(4-10)7(8)5-11/h1-3,5H
• 이성체 SMILES: C1=CC(=C(C(=C1)Cl)C=O)C#N
• PubChem CID: 59589321
• 분자량: 165.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Benzaldehydes Chlorobenzenes Aryl chlorides Vinylogous halides Nitriles Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzonitrile - Benzoyl - Chlorobenzene - Aryl-aldehyde - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Nitrile - Carbonitrile - Organochloride - Organohalogen compound - Organooxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 165.570 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.998 Da
• Monoisotopic Mass: 164.998 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• 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