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6-Isocyanato-1,4-benzodioxane - 97%, high purity , CAS No.100275-94-3

COA

Grade & Purity:

≥97%

Cas Number: 100275-94-3
Molecular Weight: 177.16
MDL number: MFCD02677705
PubChem CID: 2776172

In stock

Item Number

I165348

Grouped product items
SKU	Size	Availability	Price	Qty
I165348-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$240.90
I165348-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$846.90

Discover 6-Isocyanato-1,4-benzodioxane by Aladdin Scientific in 97% for only $240.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	DTXSID20379866 \| VS-14351 \| 2,3-Dihydro-1,4-benzodioxin-6-ylisocyanate \| 2,3-Dihydro-1,4-benzodioxin-6-yl-isocyanate \| 6-isocyanato-2,3-dihydrobenzo[b][1,4]dioxine \| FT-0609628 \| SY081320 \| 6-Isocyanato-1,4-benzodioxane, 97% \| STK502566 \| 1,4-Benzodioxin,
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.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzodioxanes
    - Subclass Benzo-1,4-dioxanes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzodioxanes
Subclass	Benzo-1,4-dioxanes
Intermediate Tree Nodes	Not available
Direct Parent	Benzo-1,4-dioxanes
Alternative Parents	Alkyl aryl ethers Para dioxins Benzenoids Isocyanates Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzo-1,4-dioxane - Alkyl aryl ether - Para-dioxin - Benzenoid - Isocyanate - Oxacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane 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	6-isocyanato-2,3-dihydro-1,4-benzodioxine
INCHI	InChI=1S/C9H7NO3/c11-6-10-7-1-2-8-9(5-7)13-4-3-12-8/h1-2,5H,3-4H2
InChIKey	OGVYMEFCSKVNQH-UHFFFAOYSA-N
Smiles	C1COC2=C(O1)C=CC(=C2)N=C=O
Isomeric SMILES	C1COC2=C(O1)C=CC(=C2)N=C=O
WGK Germany	3
Molecular Weight	177.16
Reaxy-Rn	8057483
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8057483&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.
Boil Point(°C)	249-250°C
Molecular Weight	177.160 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	177.043 Da
Monoisotopic Mass	177.043 Da
Topological Polar Surface Area	47.900 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	225.000
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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