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Phthalic acid

CAT: 0013-GTR19157561-01Size: 1 gDry Ice: NoHazardous: No
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Description
Phthalic acid is an aromatic dicarboxylic acid. It is a human xenobiotic metabolite.
CAS Number
88-99-3
Product Name Alternative
12-Benzenedioic acid
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (601.94 mM)
Smiles
OC (=O) c1ccccc1C (O) =O
Molecular Formula
C8H6O4
Molecular Weight
166.13
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.
Other Product Names
12-Benzenedicarboxylic acid

Chemical Information

Phthalic Acid

Phthalic acid is a benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a phthalate(1-).

CAS Number88-99-3
PubChem CID1017
IUPAC Namephthalic acid
Molecular FormulaC8H6O4
Molecular Weight166.13
XLogP0.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity177
SMILES
C1=CC=C(C(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
XNGIFLGASWRNHJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Phthalic Acid
CAS: 88-99-3
CID: 1017
Formula: C8H6O4
MW: 166.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.13
XLogP30.7
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
Complexity177
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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CatalogName
019655Phthalic Acid

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