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3-Acetylphenyl isocyanate - 99%, high purity , CAS No.23138-64-9
Basic Description
Synonyms
3-Acetylphenyl isocyanate | 23138-64-9 | 1-(3-Isocyanatophenyl)ethanone | 3-Acetylphenylisocyanate | Ethanone, 1-(3-isocyanatophenyl)- | 1-(3-Isocyanatophenyl)Ethan-1-One | 3-Isocyanatoacetophenone | 23138-14-9 | Ethanone,1-(3-isocyanatophenyl)- | NSC223087 | m-Acetylphenyl
Specifications & Purity
≥95%
Storage Temp
Store at 2-8°C,Argon charged
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
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
Acetophenones Benzoyl derivatives Aryl alkyl ketones Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - 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
504758431
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504758431
IUPAC Name
1-(3-isocyanatophenyl)ethanone
INCHI
InChI=1S/C9H7NO2/c1-7(12)8-3-2-4-9(5-8)10-6-11/h2-5H,1H3
InChIKey
JASTZOAHAWBRLM-UHFFFAOYSA-N
Smiles
CC(=O)C1=CC(=CC=C1)N=C=O
Isomeric SMILES
CC(=O)C1=CC(=CC=C1)N=C=O
Molecular Weight
161.16
Reaxy-Rn
387294
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=387294&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Moisture sensitive.
Molecular Weight
161.160 g/mol
XLogP3
2.400
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
161.048 Da
Monoisotopic Mass
161.048 Da
Topological Polar Surface Area
46.500 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
219.000
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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I2308029