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

CAS: 23138-55-8 Cat. No.: B153167 Formula: C₇H₄BrNO Peso molecolare: 198.02 Beilstein Registry Number: 12635 Numero EC: 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

Sinonimi

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

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%(GC)

Nomi e identificatori

• Pubchem Sid: 508813477
• Sorrisi canonici: 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
• Isomeri SMILES: C1=CC(=CC(=C1)Br)N=C=O
• WGK Germania: 3
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Moisture & Heat sensitive
• Indice di rifrazione: 1.59
• Punto di infiammabilità (°F): 226.4 °F
• Punto di infiammabilità (°C): 108°C(lit.)
• Punto di ebollizione (°C): 220°C
• Peso molecolare: 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