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2-Bromo-1-(4-fluorophenyl)-1-propanone - 97%, high purity , CAS No.345-94-8
Basic Description
Synonyms
2-bromo-1-(4-fluorophenyl)propan-1-one | 345-94-8 | 2-bromo-4'-fluoropropiophenone | 2-bromo-1-(4-fluorophenyl)-1-propanone | MFCD11131405 | 2-Bromo-1-(4-fluorophenyl)-propan-1-one | SCHEMBL1938267 | DTXSID10516541 | QKHHCXOSPQAQQI-UHFFFAOYSA-N | AKOS000210950 | AKOS01728303
Specifications & Purity
≥97%
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
Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Aryl fluorides Alpha-haloketones Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Phenylpropane - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organohalogen compound - Organobromide - Organofluoride - Alkyl bromide - 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
Pubchem Sid
488198342
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488198342
IUPAC Name
2-bromo-1-(4-fluorophenyl)propan-1-one
INCHI
InChI=1S/C9H8BrFO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
InChIKey
QKHHCXOSPQAQQI-UHFFFAOYSA-N
Smiles
CC(C(=O)C1=CC=C(C=C1)F)Br
Isomeric SMILES
CC(C(=O)C1=CC=C(C=C1)F)Br
Molecular Weight
231.06
Reaxy-Rn
1942979
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1942979&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
231.060 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
229.974 Da
Monoisotopic Mass
229.974 Da
Topological Polar Surface Area
17.100 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
164.000
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
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C23151102