2-((4-Bromobenzyl)amino)ethanol - ≥95% , CAS No.774191-64-9

CAS: 774191-64-9 Cat. No.: A735154 Molecular Weight: 230.1 PubChem CID: 407985

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Product Properties

• ALogP: 1.5

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1CNCCO)Br
• IUPAC Name: 2-[(4-bromophenyl)methylamino]ethanol
• InChIKey: WXNPLUJAXBAUFK-UHFFFAOYSA-N
• INCHI: 1S/C9H12BrNO/c10-9-3-1-8(2-4-9)7-11-5-6-12/h1-4,11-12H,5-7H2
• Isomeric SMILES: C1=CC(=CC=C1CNCCO)Br
• PubChem CID: 407985
• Molecular Weight: 230.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Bromobenzenes Aralkylamines Aryl bromides 1,2-aminoalcohols Dialkylamines Primary alcohols Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - 1,2-aminoalcohol - Alkanolamine - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 230.100 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• 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: 113.000
• 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