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4,5-dimethyl-2-furoic acid - Reagent Grade, high purity , CAS No.89639-83-8
Basic Description
Synonyms
SCHEMBL700764 | J-640032 | EN300-101175 | 4,5-dimethyl-furan-2-carboxylic acid | 4,5-dimethylfuran-2-carboxylic Acid | EC-000.1534 | 4,5-dimethyl-2-furoic acid, AldrichCPR | SB61721 | W-200522 | AKOS005258260 | MFCD00085031 | Z1201618976 | A843260 | 4,5-D
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Furans
Subclass
Furoic acid and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Furoic acids
Alternative Parents
Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Furoic acid - Heteroaromatic compound - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 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
4,5-dimethylfuran-2-carboxylic acid
INCHI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
InChIKey
BNVXYXRSJIWWDX-UHFFFAOYSA-N
Smiles
CC1=C(OC(=C1)C(=O)O)C
Isomeric SMILES
CC1=C(OC(=C1)C(=O)O)C
Molecular Weight
140.14
Reaxy-Rn
116288
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=116288&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
Not applicable
Flash Point(°C)
Not applicable
Molecular Weight
140.140 g/mol
XLogP3
1.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
140.047 Da
Monoisotopic Mass
140.047 Da
Topological Polar Surface Area
50.400 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
144.000
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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