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5-tert-Butylisophthalic Acid - 98%, high purity , CAS No.2359-09-3

COA

Grade & Purity:

≥98%

Cas Number: 2359-09-3
Molecular Weight: 222.24
MDL number: MFCD00067047
PubChem CID: 75379

In stock

Item Number

T161905

Grouped product items
SKU	Size	Availability	Price
T161905-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$9.90
T161905-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$31.90
T161905-100g	100g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$112.90

View related series

carboxylic acid (2098) Non heterocyclic block (8163)

Basic Description

Synonyms	Z104492876 \| 5-tert-butylbenzene-1,3-dicarboxylic acid \| 5-tert-Butylisophthalic acid \| AC-12325 \| Isophthalic acid, 5-tert-butyl- \| 5-tert-Butylisophthalic acid, 98% \| EINECS 219-100-2 \| 5-(tert-Butyl)isophthalicacid \| FT-0620782 \| SCHEMBL166878 \| AKOS00
Specifications & Purity	≥98%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Phthalic acid and derivatives
        Level6 M-phthalic acid and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives
Direct Parent	M-phthalic acid and derivatives
Alternative Parents	Phenylpropanes Benzoic acids Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Meta_phthalic_acid - Phenylpropane - Benzoic acid - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.
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	5-tert-butylbenzene-1,3-dicarboxylic acid
INCHI	InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKey	BJLUCDZIWWSFIB-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C(=O)O
Isomeric SMILES	CC(C)(C)C1=CC(=CC(=C1)C(=O)O)C(=O)O
PubChem CID	75379
Molecular Weight	222.24
Reaxy-Rn	1967457

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

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

Analytical Chart:

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8 results found

Lot Number	Certificate Type	Date	Item
E2409066	Certificate of Analysis	May 10, 2024	T161905
C2511184	Certificate of Analysis	May 10, 2024	T161905
E2407319	Certificate of Analysis	May 10, 2024	T161905
E2409065	Certificate of Analysis	May 10, 2024	T161905
E2514059	Certificate of Analysis	May 10, 2024	T161905
A2214696	Certificate of Analysis	Feb 04, 2024	T161905
A2214704	Certificate of Analysis	Feb 04, 2024	T161905
A2214705	Certificate of Analysis	Feb 04, 2024	T161905

Chemical and Physical Properties

Molecular Weight	222.240 g/mol
XLogP3	2.600
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	222.089 Da
Monoisotopic Mass	222.089 Da
Topological Polar Surface Area	74.600 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	268.000
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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