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Terephthalic Acid for Synthesis

CAT: 1442-11911960 500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:1442-11911960 500Size:500 mg
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CAS Number
100-21-0
Molecular Formula
C6H4-1,4- (CO2H) 2
Molecular Weight
166.13
HSN Code
29173600

Chemical Information

Terephthalic Acid

Terephthalic acid is a benzenedicarboxylic acid carrying carboxy groups at positions 1 and 4. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and isophthalic acids. It is a conjugate acid of a terephthalate(1-).

CAS Number100-21-0
PubChem CID7489
IUPAC Nameterephthalic acid
Molecular FormulaC8H6O4
Molecular Weight166.13
XLogP2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity169
SMILES
C1=CC(=CC=C1C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
KKEYFWRCBNTPAC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Terephthalic Acid
CAS: 100-21-0
CID: 7489
Formula: C8H6O4
MW: 166.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.13
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass166.02660867
Monoisotopic Mass166.02660867
Topological Polar Surface Area74.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity169
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
030351-01Terephthalic Acid for Synthesis 98.0%
HY-W010098-01Terephthalic acid
HY-W010098R-01Terephthalic acid (Standard)
166705-01Terephthalic-d4 Acid
TRC-T112502-2.5MGTerephthalic Acid-13C8
HY-W010098S-01Terephthalic acid-d4

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