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2-Nitrophenyl isocyanate - 95%, high purity , CAS No.3320-86-3

COA

Grade & Purity:

≥95%

Cas Number: 3320-86-3
Molecular Weight: 164.12
MDL number: MFCD00007092
PubChem CID: 76834

In stock

Item Number

N467244

Grouped product items
SKU	Size	Availability	Price
N467244-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$30.90
N467244-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$128.90
N467244-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$579.90

Basic Description

Synonyms	17b-Methyl-5a-androstane-3a,17b-diol \| 2-Nitrophenyl isocyanate \| E78159 \| BP-20276 \| NSC 5384 \| EINECS 222-024-2 \| nitrophenyl isocyanate \| NSC88283 \| Isocyanic acid, o-nitrophenyl ester \| Perfluorotripentylamine, tech. \| 1-Isocyanato-2-nitrobenzene \| MF
Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Argon charged
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.
Product Description	Description 2-Nitrophenyl isocyanate was used in the synthesis of symmetricalbis-2-nitrophenylcarbodi-imide via dimerisation reaction.

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Nitrobenzenes
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzenes
Alternative Parents	Nitroaromatic compounds Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzene - Nitroaromatic compound - Isocyanate - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
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	1-isocyanato-2-nitrobenzene
INCHI	InChI=1S/C7H4N2O3/c10-5-8-6-3-1-2-4-7(6)9(11)12/h1-4H
InChIKey	JRVZITODZAQRQM-UHFFFAOYSA-N
Smiles	C1=CC=C(C(=C1)N=C=O)[N+](=O)[O-]
Isomeric SMILES	C1=CC=C(C(=C1)N=C=O)[N+](=O)[O-]
Molecular Weight	164.12
Reaxy-Rn	389456
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=389456&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Molecular Weight	164.120 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	164.022 Da
Monoisotopic Mass	164.022 Da
Topological Polar Surface Area	75.300 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	217.000
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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