1-(4-Bromophenyl)propan-1-amine - ≥97% , CAS No.74877-09-1

CAS: 74877-09-1 Cat. No.: P708686 Formula: C₉H₁₂BrN Peso molecolare: 214.1 PubChem CID: 3432895

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

CCC(C1=CC=C(C=C1)Br)N

IUPAC Name

1-(4-bromophenyl)propan-1-amine

InChIKey

WKPWFAZJGVXPCH-UHFFFAOYSA-N

INCHI

1S/C9H12BrN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3

Isomeri SMILES

CCC(C1=CC=C(C=C1)Br)N

PubChem CID

3432895

Peso molecolare

214.1

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Phenylpropanes Bromobenzenes Aralkylamines Aryl bromides Organobromides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Phenylpropane - Aralkylamine - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Amine - Organobromide - Organohalogen compound - Primary aliphatic amine - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
• 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: 214.100 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 213.015 Da
• Monoisotopic Mass: 213.015 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 108.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1