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4-(N,N-Dimethylamino)-3-methylphenylboronic acid - >96%, high purity , CAS No.919496-59-6
Basic Description
Synonyms
919496-59-6 | N,N,2-Trimethylaniline-4-boronic acid | (4-(Dimethylamino)-3-methylphenyl)boronic acid | [4-(dimethylamino)-3-methylphenyl]boronic acid | 4-(N,N-DIMETHYLAMINO)-3-METHYLPHENYLBORONIC ACID | SCHEMBL1744338 | DTXSID40629633 | MFCD06657910 | AKOS004114126 | AB257
Specifications & Purity
≥96%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Toluenes
Intermediate Tree Nodes
Not available
Direct Parent
Aminotoluenes
Alternative Parents
Dialkylarylamines Aniline and substituted anilines Boronic acids Organic metalloid salts Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Aminotoluene - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Tertiary amine - Boronic acid - Boronic acid derivative - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Amine - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as aminotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and one amino 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-(dimethylamino)-3-methylphenyl]boronic acid
INCHI
InChI=1S/C9H14BNO2/c1-7-6-8(10(12)13)4-5-9(7)11(2)3/h4-6,12-13H,1-3H3
InChIKey
HCWIPDGKOJNTJY-UHFFFAOYSA-N
Smiles
B(C1=CC(=C(C=C1)N(C)C)C)(O)O
Isomeric SMILES
B(C1=CC(=C(C=C1)N(C)C)C)(O)O
Molecular Weight
179.03
Reaxy-Rn
22300534
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22300534&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
179.030 g/mol
XLogP3
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
179.112 Da
Monoisotopic Mass
179.112 Da
Topological Polar Surface Area
43.700 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
164.000
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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