N-(3-chloro-4-methoxybenzyl)formamide - ≥90% , CAS No.212576-67-5

CAS: 212576-67-5 Cat. No.: N928994 Molecular Weight: 199.64 PubChem CID: 3744931

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CNC=O)Cl
• IUPAC Name: N-[(3-chloro-4-methoxyphenyl)methyl]formamide
• InChIKey: PMFMCESDIGUKET-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO2/c1-13-9-3-2-7(4-8(9)10)5-11-6-12/h2-4,6H,5H2,1H3,(H,11,12)
• Isomeric SMILES: COC1=C(C=C(C=C1)CNC=O)Cl
• PubChem CID: 3744931
• Molecular Weight: 199.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary carboxylic acid amides Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Chemical and Physical Properties

• Molecular Weight: 199.630 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 199.04 Da
• Monoisotopic Mass: 199.04 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 166.000
• 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