Benzonitrile, 3-amino-2-methoxy- - ≥97% , CAS No.725718-10-5

CAS: 725718-10-5 Cat. No.: B679449 분자식: C₈H₈N₂O 분자량: 148.16 EC 번호: 822-415-3 PubChem CID: 22936811

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: COC1=C(C=CC=C1N)C#N
• IUPAC Name: 3-amino-2-methoxybenzonitrile
• InChIKey: DWPSMIOGNINQKD-UHFFFAOYSA-N
• INCHI: 1S/C8H8N2O/c1-11-8-6(5-9)3-2-4-7(8)10/h2-4H,10H2,1H3
• 이성체 SMILES: COC1=C(C=CC=C1N)C#N
• PubChem CID: 22936811
• 분자량: 148.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers
      • Subclass Aminophenyl ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Aminophenyl ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Nitriles Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminophenyl ether - Methoxyaniline - Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - Aniline or substituted anilines - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on 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: 148.160 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 148.064 Da
• Monoisotopic Mass: 148.064 Da
• Topological Polar Surface Area: 59.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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