3-Bromophenyl Isocyanate - ≥98%(GC) , CAS No.23138-55-8

CAS: 23138-55-8 Cat. No.: B153167 Summenformel: C₇H₄BrNO Molekulargewicht: 198.02 Beilstein Registry Number: 12635 EG-Nummer: 626-570-6

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID20177703 | Benzene, 1-bromo-3-isocyanato- | Isocyanic Acid 3-Bromophenyl Ester | m-bromophenylisocyanate | EN300-83367 | FT-0615227 | 3-Bromophenyl isocyanate | 3-bromo-phenyl isocyanate | 3-Bromophenylisocyanate | 3-bromophenyliso-cyanate | MFCD000

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

DTXSID20177703 | Benzene, 1-bromo-3-isocyanato- | Isocyanic Acid 3-Bromophenyl Ester | m-bromophenylisocyanate | EN300-83367 | FT-0615227 | 3-Bromophenyl isocyanate | 3-bromo-phenyl isocyanate | 3-Bromophenylisocyanate | 3-bromophenyliso-cyanate | MFCD000

Spezifikationen & Reinheit

≥98%(GC)

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 508813477
• Kanonisches Lächeln: C1=CC(=CC(=C1)Br)N=C=O
• IUPAC Name: 1-bromo-3-isocyanatobenzene
• InChIKey: VQVBCZQTXSHJGF-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• Isomere SMILES: C1=CC(=CC(=C1)Br)N=C=O
• WGK Deutschland: 3
• Molekulargewicht: 198.02
• Beilstein: 12635
• Reaxy-Rn: 2802537
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802537&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl bromide - Aryl halide - Isocyanate - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture & Heat sensitive
• Brechungsindex: 1.59
• Flammpunkt (°F): 226.4 °F
• Flammpunkt (°C): 108°C(lit.)
• Siedepunkt (°C): 220°C
• Molekulargewicht: 198.020 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.948 Da
• Monoisotopic Mass: 196.948 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 154.000
• 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