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2,6-Dichloroterephthalic Acid

CAT: 0572-TRC-D436230-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D436230-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116802-97-2
Synonyms
1,4-Benzenedicarboxylic acid, 2,6-dichloro-; 2,6-Dichloro-1,4-benzenedicarboxylic acid; 2,6-Dichloroterephthalic acid
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
OC(=O)c1cc(Cl)c(C(=O)O)c(Cl)c1
Molecular Formula
C8 H4 Cl2 O4
Molecular Weight
235.02
InChI
InChI=1S/C8H4Cl2O4/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
Additionnal Information
IUPAC name: 2,6-dichloroterephthalic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Benzenedicarboxylic acid, dichloro-
CAS Number116802-97-2
PubChem CID39047
IUPAC Name2,6-dichloroterephthalic acid
Molecular FormulaC8H4Cl2O4
Molecular Weight235.02
XLogP2.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity244
SMILES
C1=C(C=C(C(=C1Cl)C(=O)O)Cl)C(=O)O
InChI
InChI=1S/C8H4Cl2O4/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
LJUJMEBEACINIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzenedicarboxylic acid, dichloro-
CAS: 116802-97-2
CID: 39047
Formula: C8H4Cl2O4
MW: 235.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.02
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass233.9486640
Monoisotopic Mass233.9486640
Topological Polar Surface Area74.6 Ų
Heavy Atom Count14
Formal Charge0
Complexity244
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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