1-(4-Bromophenyl)-2-methylpropan-2-ol - ≥95% , CAS No.57469-91-7

CAS: 57469-91-7 Cat. No.: B1349428 Numero EC: 846-737-9 PubChem CID: 316785

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CC(C)(CC1=CC=C(C=C1)Br)O
• IUPAC Name: 1-(4-bromophenyl)-2-methylpropan-2-ol
• InChIKey: GXRFHTZJNUGYSI-UHFFFAOYSA-N
• INCHI: 1S/C10H13BrO/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3
• Isomeri SMILES: CC(C)(CC1=CC=C(C=C1)Br)O
• CAS alternativo: 5207-61-4,57469-91-7
• PubChem CID: 316785
• Numero NSC: 245165

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Bromobenzenes Aryl bromides Tertiary alcohols Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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: 229.110 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 228.015 Da
• Monoisotopic Mass: 228.015 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 137.000
• 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