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Methyl 3-isocyanatobenzoate - 97%, high purity , CAS No.41221-47-0

COA

Grade & Purity:

≥97%

Cas Number: 41221-47-0
Molecular Weight: 177.16
PubChem CID: 2733366

In stock

Item Number

M170232

Grouped product items
SKU	Size	Availability	Price	Qty
M170232-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$46.90
M170232-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$134.90

Discover Methyl 3-isocyanatobenzoate by Aladdin Scientific in 97% for only $46.90. Available - in Ligands at Aladdin Scientific. Tags: .

Basic Description

Synonyms	W-200361 \| E85311 \| methyl-3-isocyanatobenzoate \| METHYL3-ISOCYANATOBENZOATE \| BBL037650 \| AS-59245 \| Benzoic acid, 3-isocyanato-, methyl ester \| MFCD00037077 \| Methyl 3-isocyanatobenzoate, 97% \| WBGWGERFPSYHDT-UHFFFAOYSA-N \| 3-carbomethoxyphenylisocyanat
Specifications & Purity	≥97%
Shipped In	Normal

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 acid esters
Alternative Parents	Benzoyl derivatives Methyl esters Isocyanates Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoyl - Methyl ester - Carboxylic acid ester - Isocyanate - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
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	methyl 3-isocyanatobenzoate
INCHI	InChI=1S/C9H7NO3/c1-13-9(12)7-3-2-4-8(5-7)10-6-11/h2-5H,1H3
InChIKey	WBGWGERFPSYHDT-UHFFFAOYSA-N
Smiles	COC(=O)C1=CC(=CC=C1)N=C=O
Isomeric SMILES	COC(=O)C1=CC(=CC=C1)N=C=O
WGK Germany	3
Molecular Weight	177.16
Reaxy-Rn	780411
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=780411&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	235.4 °F
Flash Point(°C)	113 °C
Molecular Weight	177.160 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	177.043 Da
Monoisotopic Mass	177.043 Da
Topological Polar Surface Area	55.700 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	233.000
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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