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2,3-Dichlorobenzoic Acid

CAT: 0572-TRC-D431950-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D431950-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50-45-3
Synonyms
Lamotrigine Imp. E (EP); Lamotrigine USP Related Compound B; Lamotrigine USP RC B; 2,3-Dichlorobenzoic Acid; USP Lamotrigine Related Compound B; 69Y77; Ph Eur Lamotrigine Impurity E; 2,3-dichlorobenzoic acid 69Y77 (Ph Eur Lamotrigine Impurity E); (Ph Eur Impurity E); Lamotrigine Related Compound B; Lamotrigine Impurity E
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
OC(=O)c1cccc(Cl)c1Cl
Molecular Formula
C7 H4 Cl2 O2
Molecular Weight
191.01
InChI
InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
Additionnal Information
IUPAC name: 2,3-dichlorobenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,3-Dichlorobenzoic acid

2,3-dichlorobenzoic acid is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 3 are substituted by chloro groups. It has a role as an impurity and a bacterial xenobiotic metabolite. It is a chlorobenzoic acid and a dichlorobenzene. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dichlorobenzoate.

CAS Number50-45-3
PubChem CID5765
IUPAC Name2,3-dichlorobenzoic acid
Molecular FormulaC7H4Cl2O2
Molecular Weight191.01
XLogP2.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity161
SMILES
C1=CC(=C(C(=C1)Cl)Cl)C(=O)O
InChI
InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChIKey
QAOJBHRZQQDFHA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3-Dichlorobenzoic acid
CAS: 50-45-3
CID: 5765
Formula: C7H4Cl2O2
MW: 191.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.01
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass189.9588348
Monoisotopic Mass189.9588348
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity161
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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