5-Hydroxyisophthalic acid

CAT: 0063-24242615-100gSize: 100 gDry Ice: NoHazardous: No

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CAT#:0063-24242615-100gSize:100 g

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CAS Number

618-83-7

Molecular Formula

C8H6O5

Molecular Weight

182.13

Formulation

C8H6O5

Chemical Information

5-Hydroxyisophthalic acid

5-Hydroxyisophthalic acid is a 2-hydroxyisophthalic acid.

CAS Number	618-83-7
PubChem CID	69257
IUPAC Name	5-hydroxybenzene-1,3-dicarboxylic acid
Molecular Formula	C8H6O5
Molecular Weight	182.13
XLogP	0.7
Topological Polar Surface Area	94.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	203

SMILES

C1=C(C=C(C=C1C(=O)O)O)C(=O)O

InChI

InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

InChIKey

QNVNLUSHGRBCLO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 618-83-7

CID: 69257

Formula: C8H6O5

MW: 182.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	182.13
XLogP3	0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	182.02152329
Monoisotopic Mass	182.02152329
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	203
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

Catalog	Name
FH00559	5-Hydroxyisophthalic acid
MBS3605410-01	4-Hydroxyisophthalic acid
OR53073	2-Hydroxyisophthalic acid
FH32322-01	5-Hydroxyisophthalic acid dimethyl ester