4-Bromo-3-methylphenyl isocyanate - ≥98% , CAS No.1591-97-5

CAS: 1591-97-5 Cat. No.: B167639 Peso molecular: 212.04 Número EC: 623-700-3

GRADE & PURITY ≥98%

Synonyms

1-bromo-4-isocyanato-2-methylbenzene | 4-BROMO-3-METHYLPHENYL ISOCYANATE 98 | MFCD01863700 | 4-Bromo-3-methylphenyl isocyanate, 98% | AKOS000265745 | FT-0679337 | SCHEMBL423672 | BS-35746 | EN300-146934 | Benzene, 1-bromo-4-isocyanato-2-methyl- | 4-Bromo

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-bromo-4-isocyanato-2-methylbenzene | 4-BROMO-3-METHYLPHENYL ISOCYANATE 98 | MFCD01863700 | 4-Bromo-3-methylphenyl isocyanate, 98% | AKOS000265745 | FT-0679337 | SCHEMBL423672 | BS-35746 | EN300-146934 | Benzene, 1-bromo-4-isocyanato-2-methyl- | 4-Bromo

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1)N=C=O)Br
• IUPAC Name: 1-bromo-4-isocyanato-2-methylbenzene
• InChIKey: AYFMPMKATOGAGY-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1)N=C=O)Br
• Peso molecular: 212.04
• Reaxy-Rn: 11218797
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11218797&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Toluenes Aryl bromides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Toluene - Aryl bromide - Aryl halide - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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: 212.040 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.963 Da
• Monoisotopic Mass: 210.963 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 177.000
• 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