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AA00003

100-21-0 | Terephthalic acid

Packsize Purity Availability Price Discounted Price    Quantity
100g 95% In Stock US $12.00 $9.00 -   +

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Description
Catalog Number: AA00003
Chemical Name: Terephthalic acid
CAS Number: 100-21-0
Molecular Formula: C8H6O4
Molecular Weight: 166.1308
MDL Number: MFCD00002558
IUPAC Name: terephthalic acid
InChl: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChl Key: KKEYFWRCBNTPAC-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cc1)C(=O)O
NSC Number: 36973

 

Computed Properties
Complexity: 169  
Compound Is Canonicalized: Yes
Covalently-Bonded Unit Count: 1  
Defined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Exact Mass: 166.027g/mol
Formal Charge: 0
Heavy Atom Count: 12  
Hydrogen Bond Acceptor Count: 4  
Hydrogen Bond Donor Count: 2  
Isotope Atom Count: 0
Molecular Weight: 166.132g/mol
Monoisotopic Mass: 166.027g/mol
Rotatable Bond Count: 2  
Topological Polar Surface Area: 74.6A^2
Undefined Atom Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
XLogP3: 2  

 

 

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