Name: N-(3-Bromopropyl) 3-boronobenzamide - ≥97% , CAS No.850567-42-9
Brand: Aladdin Scientific
SKU: N187004
Availability: InStock

Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzamides
Alternative Parents	Benzoyl derivatives Secondary carboxylic acid amides Boronic acids Organic metalloid salts Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzamide - Benzoyl - Boronic acid derivative - Boronic acid - Carboxamide group - Secondary carboxylic acid amide - Organic metalloid salt - Carboxylic acid derivative - Organobromide - Organic metalloid moeity - Organohalogen compound - Alkyl halide - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
External Descriptors	Not available
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. DOI: 10.1186/s13321-016-0174-y

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Light sensitive
Melt Point(°C)	97-99°C
Molecular Weight	285.930 g/mol
XLogP3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	285.017 Da
Monoisotopic Mass	285.017 Da
Topological Polar Surface Area	69.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	228.000
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

Solution Calculators

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Reviews

Canonical Smiles	B(C1=CC(=CC=C1)C(=O)NCCCBr)(O)O
IUPAC Name	[3-(3-bromopropylcarbamoyl)phenyl]boronic acid
InChIKey	UCDZSVDQSVCTSO-UHFFFAOYSA-N
INCHI	1S/C10H13BBrNO3/c12-5-2-6-13-10(14)8-3-1-4-9(7-8)11(15)16/h1,3-4,7,15-16H,2,5-6H2,(H,13,14)
Isomeric SMILES	B(C1=CC(=CC=C1)C(=O)NCCCBr)(O)O
PubChem CID	44119140
Molecular Weight	285.9

N-(3-Bromopropyl) 3-boronobenzamide - ≥97% , CAS No.850567-42-9

Specifications