Benzoylisocyanate - technical grade, ≥90% , CAS No.4461-33-0

CAS: 4461-33-0 Cat. No.: B477026 Summenformel: C₈H₅NO₂ Molekulargewicht: 147.13 Beilstein Registry Number: 878595 EG-Nummer: 224-717-5

GRADE & PURITY Technical grade, ≥90%

Synonyms

FT-0622743 | A826636 | AKOS000160997 | BENZOIC ACID, ANHYDRIDE WITH ISOCYANIC ACID | Methanone, 1-phenyl-1-isocyanato- | Benzoyl isocyanate, technical grade, 90% | EINECS 224-717-5 | DTXSID90196249 | benzoyl isocynate | RW47ZKR2X7 | PhCONCO | Benzoylisocy

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Übersicht

The reaction mechanism of benzoyl isocyanate with 6-benzyl-6-azabicyclo[2.2.1]hept-2-ene was studied.

Specifications

Synonyme

FT-0622743 | A826636 | AKOS000160997 | BENZOIC ACID, ANHYDRIDE WITH ISOCYANIC ACID | Methanone, 1-phenyl-1-isocyanato- | Benzoyl isocyanate, technical grade, 90% | EINECS 224-717-5 | DTXSID90196249 | benzoyl isocynate | RW47ZKR2X7 | PhCONCO | Benzoylisocy

Spezifikationen & Reinheit

technical grade, ≥90%

Storage

Store at -20°C,Argon charged

Verschickt in

Ice chest + Ice pads

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

Note

Technische Qualität

Reinheit

≥90%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)C(=O)N=C=O
• IUPAC Name: benzoyl isocyanate
• InChIKey: LURYMYITPCOQAU-UHFFFAOYSA-N
• INCHI: 1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
• Isomere SMILES: C1=CC=C(C=C1)C(=O)N=C=O
• WGK Deutschland: 3
• UN-Nummer: 2206
• Verpackungsgruppe: III
• Molekulargewicht: 147.13
• Beilstein: 878595
• Reaxy-Rn: 878595
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878595&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Isocyanates Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent 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

• Brechungsindex: n20D1.55 (lit.)
• Siedepunkt (°C): 94-96° C (lit.) at 21 mmHg
• Schmelzpunkt (°C): 82.52° C (Predicted)
• Molekulargewicht: 147.130 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.032 Da
• Monoisotopic Mass: 147.032 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 188.000
• 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