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2-Propylphenyl isocyanate - 95%, high purity , CAS No.190774-57-3

COA

Grade & Purity:

≥95%

Cas Number: 190774-57-3
Molecular Weight: 161.2
MDL number: MFCD00673045
PubChem CID: 2733390

In stock

Item Number

B300101

Grouped product items
SKU	Size	Availability	Price	Qty
B300101-500mg	500mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$344.90
B300101-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$550.90

Basic Description

Synonyms	2-Propylphenyl isocyanate \| 190774-57-3 \| 1-isocyanato-2-propylbenzene \| 2-Propylphenylisocyanate \| 2-n-Propylphenyl isocyanate \| Benzene, 1-isocyanato-2-propyl- \| SCHEMBL93143 \| 2-Propylphenyl isocyanate, 98% \| DTXSID60369887 \| NSGTVMQTRFUUSL-UHFFFAOYSA-N \| GEO-02170 \| MFCD00
Specifications & Purity	≥95%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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-propylbenzene
INCHI	InChI=1S/C10H11NO/c1-2-5-9-6-3-4-7-10(9)11-8-12/h3-4,6-7H,2,5H2,1H3
InChIKey	NSGTVMQTRFUUSL-UHFFFAOYSA-N
Smiles	CCCC1=CC=CC=C1N=C=O
Isomeric SMILES	CCCC1=CC=CC=C1N=C=O
Molecular Weight	161.2
Reaxy-Rn	14432933
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14432933&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	161.200 g/mol
XLogP3	4.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	161.084 Da
Monoisotopic Mass	161.084 Da
Topological Polar Surface Area	29.400 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	173.000
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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