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Benzoyl isocyanate - 97%, high purity , CAS No.4461-33-0

COA

Grade & Purity:

≥97%

Cas Number: 4461-33-0
Molecular Weight: 147.13
Beilstein Registry Number: 878595
EC Number: 224-717-5
PubChem CID: 78210

In stock

Item Number

B353032

Grouped product items
SKU	Size	Availability	Price	Qty
B353032-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$190.90
B353032-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$666.90

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Organic building blocks (409)

Basic Description

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
Specifications & Purity	≥97%
Storage Temp	Store at -20°C,Argon charged
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	product description： The reaction mechanism of benzoyl isocyanate with 6-benzyl-6-azabicyclo[2.2.1]hept-2-ene was studied. application： Benzoyl isocyanate was used as a capping reagent for low-reactivity hydroxy groups in the solid-phase-supported oligosaccharide synthesis.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	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
Description	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
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

Names and Identifiers

IUPAC Name	benzoyl isocyanate
INCHI	InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
InChIKey	LURYMYITPCOQAU-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C(=O)N=C=O
Isomeric SMILES	C1=CC=C(C=C1)C(=O)N=C=O
WGK Germany	3
UN Number	2206
Packing Group	III
Molecular Weight	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=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	react with water
Sensitivity	Moisture sensitive
Refractive Index	n20D1.55 (lit.)
Boil Point(°C)	94-96° C (lit.) at 21 mmHg
Melt Point(°C)	82.52° C (Predicted)
Molecular Weight	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 Å²
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

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