4-Chloro-2-((4-methoxyanilino)methyl)phenol - ≥95% , CAS No.98591-11-8

CAS: 98591-11-8 Cat. No.: C1277458 Formula: C₁₄H₁₄ClNO₂ Peso molecolare: 263.72 Numero EC: 645-122-0 PubChem CID: 3451514

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: COC1=CC=C(C=C1)NCC2=C(C=CC(=C2)Cl)O
• IUPAC Name: 4-chloro-2-[(4-methoxyanilino)methyl]phenol
• InChIKey: FLNUSSGYUQISIQ-UHFFFAOYSA-N
• INCHI: 1S/C14H14ClNO2/c1-18-13-5-3-12(4-6-13)16-9-10-8-11(15)2-7-14(10)17/h2-8,16-17H,9H2,1H3
• Isomeri SMILES: COC1=CC=C(C=C1)NCC2=C(C=CC(=C2)Cl)O
• PubChem CID: 3451514
• Peso molecolare: 263.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Methoxyanilines Aminophenyl ethers Phenylalkylamines Phenoxy compounds P-chlorophenols Methoxybenzenes Benzylamines Anisoles Secondary alkylarylamines Chlorobenzenes Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Methoxyaniline - Aminophenyl ether - Anisole - Benzylamine - 4-halophenol - 4-chlorophenol - Phenol ether - Aniline or substituted anilines - Phenylalkylamine - Methoxybenzene - Phenoxy compound - Secondary aliphatic/aromatic amine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Aralkylamine - Alkyl aryl ether - Halobenzene - Aryl chloride - Aryl halide - Secondary amine - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Amine - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 263.720 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 263.071 Da
• Monoisotopic Mass: 263.071 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 244.000
• 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