(2-Bromo-5-methoxy-benzyl)-carbamic acid tert-butyl ester , CAS No.478375-35-8

CAS: 478375-35-8 Cat. No.: B1294184 PubChem CID: 22930485

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)OC)Br
• IUPAC Name: tert-butyl N-[(2-bromo-5-methoxyphenyl)methyl]carbamate
• InChIKey: YJMICQKLIMSXDO-UHFFFAOYSA-N
• INCHI: 1S/C13H18BrNO3/c1-13(2,3)18-12(16)15-8-9-7-10(17-4)5-6-11(9)14/h5-7H,8H2,1-4H3,(H,15,16)
• Isómeros SMILES: CC(C)(C)OC(=O)NCC1=C(C=CC(=C1)OC)Br
• CAS alternativo: 478375-35-8
• PubChem CID: 22930485

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Bromobenzenes Alkyl aryl ethers Aryl bromides Carbamate esters Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Carbamic acid ester - Ether - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

Propiedades químicas y físicas

• Peso molecular: 316.190 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 315.047 Da
• Monoisotopic Mass: 315.047 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 278.000
• 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