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9-Fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one - 97%, high purity , CAS No.1151397-80-6
Basic Description
Synonyms
9-fluoro-4,5-dihydro-1H-benzo[b]azepin-2(3H)-one | 1151397-80-6 | 9-FLUORO-1,3,4,5-TETRAHYDRO-1-BENZAZEPIN-2-ONE | 2H-1-Benzazepin-2-one, 9-fluoro-1,3,4,5-tetrahydro- | SCHEMBL22469447 | DTXSID50701479 | MFCD14584723 | AKOS016002104 | AC-25540 | DS-15104 | CS-0150057 | FT-0723
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzazepines
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzazepines
Alternative Parents
Azepines Benzenoids Aryl fluorides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Benzazepine - Azepine - Aryl fluoride - Aryl halide - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
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
9-fluoro-1,3,4,5-tetrahydro-1-benzazepin-2-one
INCHI
InChI=1S/C10H10FNO/c11-8-5-1-3-7-4-2-6-9(13)12-10(7)8/h1,3,5H,2,4,6H2,(H,12,13)
InChIKey
KMYVMVIUWUEBAT-UHFFFAOYSA-N
Smiles
C1CC2=C(C(=CC=C2)F)NC(=O)C1
Isomeric SMILES
C1CC2=C(C(=CC=C2)F)NC(=O)C1
Molecular Weight
179.19
Reaxy-Rn
19349818
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19349818&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
179.190 g/mol
XLogP3
1.500
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
0
Exact Mass
179.075 Da
Monoisotopic Mass
179.075 Da
Topological Polar Surface Area
29.100 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
207.000
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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