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2-(4-Boronobenzoyl-N-methylhydrazinecarbothioamide - 98%, high purity , CAS No.957060-78-5

COA

Grade & Purity:

≥98%

Cas Number: 957060-78-5
Molecular Weight: 253.1
PubChem CID: 44119174

In stock

Item Number

B188728

Grouped product items
SKU	Size	Availability	Price
B188728-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$114.90
B188728-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$310.90
B188728-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,117.90

Basic Description

Synonyms	957060-78-5 \| 2-(4-Boronobenzoyl-N-methylhydrazinecarbothioamide \| (4-(2-(Methylcarbamothioyl)hydrazinecarbonyl)phenyl)boronic acid \| [4-[(methylcarbamothioylamino)carbamoyl]phenyl]boronic acid \| 4-(2-(METHYLCARBAMOTHIOYL)HYDRAZINECARBONYL)PHENYLBORONIC ACID \| C9H1
Specifications & Purity	≥98%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids and derivatives
Alternative Parents	Benzoyl derivatives Thiosemicarbazides Carboxylic acid hydrazides Boronic acids Organic metalloid salts Organosulfur compounds Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoic acid or derivatives - Benzoyl - Thiosemicarbazide - Boronic acid derivative - Boronic acid - Carboxylic acid hydrazide - Carboxylic acid derivative - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid 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

Names and Identifiers

IUPAC Name	[4-[(methylcarbamothioylamino)carbamoyl]phenyl]boronic acid
INCHI	InChI=1S/C9H12BN3O3S/c1-11-9(17)13-12-8(14)6-2-4-7(5-3-6)10(15)16/h2-5,15-16H,1H3,(H,12,14)(H2,11,13,17)
InChIKey	CLSXNKYLPSMHPY-UHFFFAOYSA-N
Smiles	B(C1=CC=C(C=C1)C(=O)NNC(=S)NC)(O)O
Isomeric SMILES	B(C1=CC=C(C=C1)C(=O)NNC(=S)NC)(O)O
PubChem CID	44119174
Molecular Weight	253.1

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	253.090 g/mol
XLogP3
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	253.069 Da
Monoisotopic Mass	253.069 Da
Topological Polar Surface Area	126.000 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	283.000
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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