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4-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid - ≥95%, high purity , CAS No.826995-55-5

COA

Grade & Purity:

≥95%

Cas Number: 826995-55-5
Molecular Weight: 246.21
PubChem CID: 21841163

In stock

Item Number

B730187

Grouped product items
SKU	Size	Availability	Price
B730187-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$27.90
B730187-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$55.90
B730187-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$209.90
B730187-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$908.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Benzothiophenes
    - Subclass 1-benzothiophenes

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiophenes
Subclass	1-benzothiophenes
Intermediate Tree Nodes	Not available
Direct Parent	1-benzothiophenes
Alternative Parents	Thiophene carboxylic acids 2,3,5-trisubstituted thiophenes Benzenoids Heteroaromatic compounds Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1-benzothiophene - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - 2,3,5-trisubstituted thiophene - Benzenoid - Thiophene - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
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-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
INCHI	InChI=1S/C10H5F3O2S/c11-10(12,13)6-2-1-3-7-5(6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
InChIKey	BVVNCWBGCFGVAU-UHFFFAOYSA-N
Smiles	C1=CC(=C2C=C(SC2=C1)C(=O)O)C(F)(F)F
Isomeric SMILES	C1=CC(=C2C=C(SC2=C1)C(=O)O)C(F)(F)F
PubChem CID	21841163
Molecular Weight	246.21

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

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

Analytical Chart:

Chemical and Physical Properties

Melt Point(°C)	188-190°
Molecular Weight	246.210 g/mol
XLogP3	3.700
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	245.996 Da
Monoisotopic Mass	245.996 Da
Topological Polar Surface Area	65.500 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	292.000
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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