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Isophthalic Acid

CAT: 0572-TRC-I822008-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I822008-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121-91-5
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
OC(=O)c1cccc(c1)C(=O)O
Molecular Formula
C8 H6 O4
Molecular Weight
166.13
InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Additionnal Information
IUPAC name: benzene-1,3-dicarboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Isophthalic Acid

Isophthalic acid is a benzenedicarboxylic acid that is benzene substituted by carboxy groups at position 1 and 3. One of three possible isomers of benzenedicarboxylic acid, the others being phthalic and terephthalic acids. It is a conjugate acid of an isophthalate(1-).

CAS Number121-91-5
PubChem CID8496
IUPAC Namebenzene-1,3-dicarboxylic acid
Molecular FormulaC8H6O4
Molecular Weight166.13
XLogP1.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity179
SMILES
C1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey
QQVIHTHCMHWDBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Isophthalic Acid
CAS: 121-91-5
CID: 8496
Formula: C8H6O4
MW: 166.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.13
XLogP31.7
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
Complexity179
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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