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2-(3-Chlorophenyl)propanoic acid - 98%, high purity , CAS No.14161-84-3
Basic Description
Synonyms
2-(3-Chlorophenyl)propanoic acid | 14161-84-3 | 2-(3-CHLOROPHENYL)PROPIONIC ACID | 2-(3-CHLORO-PHENYL)-PROPIONIC ACID | Benzeneacetic acid,3-chloro-a-methyl- | SCHEMBL1917129 | 2-(3-Chlorophenyl)propanoicacid | Benzeneaceticacid,3-chloromethyl- | DTXSID90518482 | YRUBJDXEY
Specifications & Purity
≥98%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Phenylpropanoic acids
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanoic acids
Alternative Parents
Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
2-phenylpropanoic-acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organochloride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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
Pubchem Sid
504767340
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767340
IUPAC Name
2-(3-chlorophenyl)propanoic acid
INCHI
InChI=1S/C9H9ClO2/c1-6(9(11)12)7-3-2-4-8(10)5-7/h2-6H,1H3,(H,11,12)
InChIKey
YRUBJDXEYFCYCX-UHFFFAOYSA-N
Smiles
CC(C1=CC(=CC=C1)Cl)C(=O)O
Isomeric SMILES
CC(C1=CC(=CC=C1)Cl)C(=O)O
Molecular Weight
184.62
Reaxy-Rn
2255017
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2255017&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
184.620 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
184.029 Da
Monoisotopic Mass
184.029 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
170.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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
A2417284