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4-(4-Acetylphenyl)benzoic acid - 96%, high purity , CAS No.114691-92-8
Discover 4-(4-Acetylphenyl)benzoic acid by Aladdin Scientific in 96% for only $53.90. Available - in Ligands at Aladdin Scientific. Tags: .
Basic Description
Synonyms
114691-92-8 | 4-(4-acetylphenyl)benzoic Acid | 4'-acetyl-[1,1'-biphenyl]-4-carboxylic acid | 4'-acetyl-4-biphenylcarboxylic acid | 4'-acetylbiphenyl-4-carboxylic acid | 4'-acetyl[1,1'-biphenyl]-4-carboxylic acid | [1,1'-Biphenyl]-4-carboxylic acid, 4'-acetyl- | MFCD002
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic oxygen compounds
Class
Organooxygen compounds
Subclass
Carbonyl compounds
Intermediate Tree Nodes
Ketones - Aryl ketones - Phenylketones
Direct Parent
Alkyl-phenylketones
Alternative Parents
Biphenyls and derivatives Benzoic acids Acetophenones Benzoyl derivatives Aryl alkyl ketones Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Biphenyl - Benzoic acid - Benzoic acid or derivatives - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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
4-(4-acetylphenyl)benzoic acid
INCHI
InChI=1S/C15H12O3/c1-10(16)11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)18/h2-9H,1H3,(H,17,18)
InChIKey
PDBQNVDCQVGALU-UHFFFAOYSA-N
Smiles
CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Isomeric SMILES
CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
Molecular Weight
240.3
Reaxy-Rn
4804997
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4804997&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
240.250 g/mol
XLogP3
3.200
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
240.079 Da
Monoisotopic Mass
240.079 Da
Topological Polar Surface Area
54.400 Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
308.000
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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