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tert-Butyl (3-ethynylphenyl)carbamate - ≥97%, high purity , CAS No.185619-66-3

COA

Grade & Purity:

≥97%

Cas Number: 185619-66-3
Molecular Weight: 217.26
PubChem CID: 11275982

In stock

Item Number

T725789

Grouped product items
SKU	Size	Availability	Price	Qty
T725789-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$17.90
T725789-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$46.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylcarbamic acid esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylcarbamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Phenylcarbamic acid esters
Alternative Parents	Carbamate esters Organic carbonic acids and derivatives Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylcarbamic acid ester - Carbamic acid ester - Carbonic acid derivative - Acetylide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
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	tert-butyl N-(3-ethynylphenyl)carbamate
INCHI	InChI=1S/C13H15NO2/c1-5-10-7-6-8-11(9-10)14-12(15)16-13(2,3)4/h1,6-9H,2-4H3,(H,14,15)
InChIKey	OVWBYRQRBCBWDM-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)NC1=CC=CC(=C1)C#C
Isomeric SMILES	CC(C)(C)OC(=O)NC1=CC=CC(=C1)C#C
PubChem CID	11275982
Molecular Weight	217.26

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	217.260 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	217.11 Da
Monoisotopic Mass	217.11 Da
Topological Polar Surface Area	38.300 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	295.000
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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