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Propargyl 2-bromoisobutyrate - >97%, high purity , CAS No.40630-86-2
Basic Description
Synonyms
MFCD23704426 | propargyl 2-bromoisobutyrate | Propargyl | XTILOBFYTKJHJZ-UHFFFAOYSA-N | DTXSID30539272 | P2820 | Prop-2-yn-1-yl 2-bromo-2-methylpropanoate | 2-Propyn-1-yl 2-Bromo-2-methylpropanoate | starbld0001823 | SCHEMBL3413585 | prop-2-ynyl 2-bromo-
Specifications & Purity
≥97%
Product Description
Description
Atom transfer radical polymerization (ATRP) initiator with an acetylene functionality that enables Cu-mediated ligation (“click” chemistry) or other functionalization.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Alpha-halocarboxylic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Alpha-halocarboxylic acid derivatives
Alternative Parents
Carboxylic acid esters Monocarboxylic acids and derivatives Acetylides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Acetylide - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl bromide - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
prop-2-ynyl 2-bromo-2-methylpropanoate
INCHI
InChI=1S/C7H9BrO2/c1-4-5-10-6(9)7(2,3)8/h1H,5H2,2-3H3
InChIKey
XTILOBFYTKJHJZ-UHFFFAOYSA-N
Smiles
CC(C)(C(=O)OCC#C)Br
Isomeric SMILES
CC(C)(C(=O)OCC#C)Br
PubChem CID
13396742
Molecular Weight
205.05
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
192.9 °F
Flash Point(°C)
89.4 °C
Boil Point(°C)
188-194℃
Molecular Weight
205.050 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
203.979 Da
Monoisotopic Mass
203.979 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
175.000
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
Citations of This Product
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1 Citations