Diflunisal Impurity 8

CAT: 1299-RM-D351008-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-D351008-01Size:10 mg

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CAS Number

36669-06-4

Synonyms

Dimethyl 2-hydroxyisophthalate

Molecular Formula

C10H10O5

Molecular Weight

210.19

Target Alternative Name

Diflunisal

Chemical Information

Dimethyl 2-hydroxyisophthalate

CAS Number	36669-06-4
PubChem CID	10889156
IUPAC Name	dimethyl 2-hydroxybenzene-1,3-dicarboxylate
Molecular Formula	C10H10O5
Molecular Weight	210.18
XLogP	1.8
Topological Polar Surface Area	72.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	15
Formal Charge	0
Complexity	226

SMILES

COC(=O)C1=C(C(=CC=C1)C(=O)OC)O

InChI

InChI=1S/C10H10O5/c1-14-9(12)6-4-3-5-7(8(6)11)10(13)15-2/h3-5,11H,1-2H3

InChIKey

HJZOAEXBCOTMIU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 36669-06-4

CID: 10889156

Formula: C10H10O5

MW: 210.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	210.18
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	210.05282342
Monoisotopic Mass	210.05282342
Topological Polar Surface Area	72.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	226
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