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2-((tert-Butoxycarbonyl)amino)-5-(trifluoromethyl)benzoic acid - ≥95%, high purity , CAS No.141940-29-6

COA

Grade & Purity:

≥95%

Cas Number: 141940-29-6
Molecular Weight: 305.25
PubChem CID: 15033886

In stock

Item Number

A728198

Grouped product items
SKU	Size	Availability	Price	Qty
A728198-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$50.90

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	Trifluoromethylbenzenes Benzoic acids Benzoyl derivatives Vinylogous amides Carbamate esters Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylcarbamic acid ester - Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Vinylogous amide - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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

Names and Identifiers

IUPAC Name	2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)benzoic acid
INCHI	InChI=1S/C13H14F3NO4/c1-12(2,3)21-11(20)17-9-5-4-7(13(14,15)16)6-8(9)10(18)19/h4-6H,1-3H3,(H,17,20)(H,18,19)
InChIKey	SFKKGJIKDGSCQC-UHFFFAOYSA-N
Smiles	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(F)(F)F)C(=O)O
Isomeric SMILES	CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(F)(F)F)C(=O)O
Alternate CAS	141940-29-6
PubChem CID	15033886
Molecular Weight	305.25

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	305.250 g/mol
XLogP3	3.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	305.087 Da
Monoisotopic Mass	305.087 Da
Topological Polar Surface Area	75.600 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	403.000
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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