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ethyl 3,3-difluoro-1-methylcyclobutane-1-carboxylate - 97%, high purity , CAS No.227607-45-6
Discover ethyl 3,3-difluoro-1-methylcyclobutane-1-carboxylate by Aladdin Scientific in 97% for only $4,285.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
227607-45-6 | Ethyl 3,3-difluoro-1-methylcyclobutanecarboxylate | Ethyl 3,3-difluoro-1-methylcyclobutane-1-carboxylate | SCHEMBL15085798 | XPJJHWLCLJNZCY-UHFFFAOYSA-N | DTXSID301175140 | CJA60745 | MFCD23105921 | AKOS023601523 | PB36454 | SB20563 | AS-51770 | ethyl 3,3-difluoro-
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Carboxylic acid esters
Alternative Parents
Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
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
ethyl 3,3-difluoro-1-methylcyclobutane-1-carboxylate
INCHI
InChI=1S/C8H12F2O2/c1-3-12-6(11)7(2)4-8(9,10)5-7/h3-5H2,1-2H3
InChIKey
XPJJHWLCLJNZCY-UHFFFAOYSA-N
Smiles
CCOC(=O)C1(CC(C1)(F)F)C
Isomeric SMILES
CCOC(=O)C1(CC(C1)(F)F)C
Molecular Weight
178.179
Reaxy-Rn
8543600
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8543600&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
178.180 g/mol
XLogP3
2.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
3
Exact Mass
178.081 Da
Monoisotopic Mass
178.081 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
193.000
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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