3,6-Dichlorogentisic Acid

CAT: 0572-TRC-D226810-250MGSize: 250 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-D226810-250MGSize:250 mg

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CAS Number

18688-01-2

Hazard Statement

No Data Available

Smiles

OC(=O)c1c(O)c(Cl)cc(O)c1Cl

Molecular Formula

C7 H4 Cl2 O4

Molecular Weight

223.01

InChI

InChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)

Additionnal Information

IUPAC name: 2,5-dichloro-3,6-dihydroxybenzoic acid

Shipping Conditions

Room Temperature

Chemical Information

2,5-Dichloro-3,6-dihydroxybenzoic acid

CAS Number	18688-01-2
PubChem CID	54340135
IUPAC Name	2,5-dichloro-3,6-dihydroxybenzoic acid
Molecular Formula	C7H4Cl2O4
Molecular Weight	223.01
XLogP	2.5
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	211

SMILES

C1=C(C(=C(C(=C1Cl)O)C(=O)O)Cl)O

InChI

InChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)

InChIKey

TYIRNSZWLDSWDM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18688-01-2

CID: 54340135

Formula: C7H4Cl2O4

MW: 223.01

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	223.01
XLogP3	2.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	221.9486640
Monoisotopic Mass	221.9486640
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	211
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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3,6-Dichlorogentisic Acid

Chemical Information

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