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4-Chloro-2-fluorocinnamic acid, predominantly trans - 96%, high purity , CAS No.312693-55-3
Basic Description
Synonyms
trans-4-Chloro-2-fluorocinnamic acid | FVLPOWWRHAOKMT-DUXPYHPUSA-N | AKOS025310219 | NSC-72026 | (E)-3-(4-Chloro-2-fluoro-phenyl)-acrylic acid | (2E)-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid | (E)-4-Chloro-2-fluorocinnamic acid | Pentanedecanoic acid,
Specifications & Purity
≥96%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Cinnamic acids and derivatives
Subclass
Cinnamic acids
Intermediate Tree Nodes
Not available
Direct Parent
Cinnamic acids
Alternative Parents
Styrenes Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Cinnamic acid - Styrene - Chlorobenzene - Halobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
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
(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoic acid
INCHI
InChI=1S/C9H6ClFO2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
InChIKey
FVLPOWWRHAOKMT-DUXPYHPUSA-N
Smiles
C1=CC(=C(C=C1Cl)F)C=CC(=O)O
Isomeric SMILES
C1=CC(=C(C=C1Cl)F)/C=C/C(=O)O
WGK Germany
3
Molecular Weight
200.59
Reaxy-Rn
14370829
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14370829&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
200.590 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
200.004 Da
Monoisotopic Mass
200.004 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
218.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
1
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
1
Covalently-Bonded Unit Count
1
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