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3-Nitrophenyl isocyanate - 97%, high purity , CAS No.3320-87-4

COA

Grade & Purity:

≥97%

Cas Number: 3320-87-4
Molecular Weight: 164.12
PubChem CID: 76835
PubChem SID: 504755107

In stock

Item Number

N169632

Grouped product items
SKU	Size	Availability	Price
N169632-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$41.90
N169632-25g	25g	3	$120.90
N169632-100g	100g	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$434.90

Basic Description

Synonyms	3-Nitrophenyl isocyanate \| 3320-87-4 \| 1-Isocyanato-3-nitrobenzene \| m-Nitrophenyl isocyanate \| 3-Nitrophenylisocyanate \| Benzene, 1-isocyanato-3-nitro- \| Isocyanic acid, m-nitrophenyl ester \| 1-isocyanato-3-nitro-benzene \| MFCD00007220 \| NSC 5385 \| EINECS 222-025-8 \| m-nitrop
Specifications & Purity	≥97%
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	application： 3-Nitrophenyl isocyanate may be used in chemical synthesis studies.

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

Pubchem Sid	504755107
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504755107
IUPAC Name	1-isocyanato-3-nitrobenzene
INCHI	InChI=1S/C7H4N2O3/c10-5-8-6-2-1-3-7(4-6)9(11)12/h1-4H
InChIKey	GFFGYTMCNVMFAJ-UHFFFAOYSA-N
Smiles	C1=CC(=CC(=C1)[N+](=O)[O-])N=C=O
Isomeric SMILES	C1=CC(=CC(=C1)[N+](=O)[O-])N=C=O
WGK Germany	3
Molecular Weight	164.12
Reaxy-Rn	2094060
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2094060&ln=

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

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

Analytical Chart:

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3 results found

Lot Number	Certificate Type	Date	Item
C2212116	Certificate of Analysis	Feb 17, 2022	N169632
C2212117	Certificate of Analysis	Feb 17, 2022	N169632
C2212118	Certificate of Analysis	Feb 17, 2022	N169632

Chemical and Physical Properties

Sensitivity	Moisture sensitive
Flash Point(°F)	235.4 °F
Flash Point(°C)	113 °C
Boil Point(°C)	130-131°/11mm
Melt Point(°C)	47-57℃
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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