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3,4-Dichlorobenzoic acid

CAT: 0013-GTR19252397-01Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19252397-01Size:500 mg
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Description
3,4-Dichlorobenzoic acid
CAS Number
51-44-5
Purity
99.82% (May vary between batches)
Smiles
OC (=O) c1ccc (Cl) c (Cl) c1
Molecular Formula
C7H4Cl2O2
Molecular Weight
191.01
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3,4-Dichlorobenzoic acid

3,4-dichlorobenzoic acid is a chlorobenzoic acid carrying chloro substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dichlorobenzoate.

CAS Number51-44-5
PubChem CID5817
IUPAC Name3,4-dichlorobenzoic acid
Molecular FormulaC7H4Cl2O2
Molecular Weight191.01
XLogP3.5
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=C1C(=O)O)Cl)Cl
InChI
InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
InChIKey
VPHHJAOJUJHJKD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Dichlorobenzoic acid
CAS: 51-44-5
CID: 5817
Formula: C7H4Cl2O2
MW: 191.01
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight191.01
XLogP33.5
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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