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N-Diisopropyl 2-bromobenzamide - 97%, high purity , CAS No.79839-66-0
Basic Description
Synonyms
2-bromo-N,N-diisopropylbenzamide | 79839-66-0 | N-Diisopropyl 2-bromobenzamide | 2-bromo-N,N-di(propan-2-yl)benzamide | SCHEMBL4077020 | DTXSID30357014 | MFCD00583268 | STL176383 | AKOS003853688 | BS-23753 | CS-0211093 | A864798
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Halobenzoic acids and derivatives
Direct Parent
2-halobenzoic acids and derivatives
Alternative Parents
Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Tertiary carboxylic acid amides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
2-halobenzoic acid or derivatives - Benzamide - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
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
2-bromo-N,N-di(propan-2-yl)benzamide
INCHI
InChI=1S/C13H18BrNO/c1-9(2)15(10(3)4)13(16)11-7-5-6-8-12(11)14/h5-10H,1-4H3
InChIKey
CFGJWHGKVALRSD-UHFFFAOYSA-N
Smiles
CC(C)N(C(C)C)C(=O)C1=CC=CC=C1Br
Isomeric SMILES
CC(C)N(C(C)C)C(=O)C1=CC=CC=C1Br
Molecular Weight
284.2
Reaxy-Rn
4419375
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4419375&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
284.190 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
3
Exact Mass
283.057 Da
Monoisotopic Mass
283.057 Da
Topological Polar Surface Area
20.300 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
232.000
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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