4-Bromo-2-[(ethylamino)methyl]phenol - ≥97% , CAS No.42313-78-0

CAS: 42313-78-0 Cat. No.: B691409 Formula: C₉H₁₂BrNO Peso molecolare: 230.1 Numero EC: 996-916-1 PubChem CID: 22622505

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: CCNCC1=C(C=CC(=C1)Br)O
• IUPAC Name: 4-bromo-2-(ethylaminomethyl)phenol
• InChIKey: IHDCKEKALDGXGZ-UHFFFAOYSA-N
• INCHI: 1S/C9H12BrNO/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3
• Isomeri SMILES: CCNCC1=C(C=CC(=C1)Br)O
• PubChem CID: 22622505
• Peso molecolare: 230.1

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: Phenylmethylamines
• Alternative Parents: P-bromophenols Benzylamines Bromobenzenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Dialkylamines Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - 4-bromophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Aralkylamine - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Secondary amine - Secondary aliphatic amine - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 230.100 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 229.01 Da
• Monoisotopic Mass: 229.01 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 132.000
• 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