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2-((tert-Butoxycarbonyl)amino)-5-chlorobenzoic acid - ≥97%, high purity , CAS No.253677-29-1

COA

Grade & Purity:

≥97%

Cas Number: 253677-29-1
Molecular Weight: 271.7
PubChem CID: 1516393

In stock

Item Number

A699588

Grouped product items
SKU	Size	Availability	Price
A699588-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$16.90
A699588-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$36.90
A699588-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$77.90
A699588-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$293.90

Basic Description

Specifications & Purity	≥97%
Storage Temp	Room temperature
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylcarbamic acid esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylcarbamic acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Phenylcarbamic acid esters
Alternative Parents	3-halobenzoic acids Halobenzoic acids Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous amides Carbamate esters Organic carbonic acids and derivatives Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organopnictogen compounds Organochlorides Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylcarbamic acid ester - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous amide - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
INCHI	InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-9-5-4-7(13)6-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey	SWJIXFKVVPTMPQ-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C(=O)O
Isomeric SMILES	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Cl)C(=O)O
Molecular Weight	271.7

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

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

Analytical Chart:

Chemical and Physical Properties

Boil Point(°C)	350.4°C
Melt Point(°C)	148°C
Molecular Weight	271.690 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	271.061 Da
Monoisotopic Mass	271.061 Da
Topological Polar Surface Area	75.600 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	327.000
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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