4-Acetoxyisophthalic Acid

CAT: 1596-AR-P01848-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P01848-01Size:10 Units

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CAS Number

5985-26-2

Synonyms

4-acetoxyisophthalic acid;4- (Acetyloxy) -1,3-benzenedicarboxylic Acid; 4-Hydroxyisophthalic Acid Acetate

Molecular Formula

C10H8O6

Molecular Weight

224.17

API Name

Phthalic Acid

Chemical Information

4-Acetoxyisophthalic Acid

CAS Number	5985-26-2
PubChem CID	85864100
IUPAC Name	4-acetyloxybenzene-1,3-dicarboxylic acid
Molecular Formula	C10H8O6
Molecular Weight	224.17
XLogP	0.7
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	310

SMILES

CC(=O)OC1=C(C=C(C=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C10H8O6/c1-5(11)16-8-3-2-6(9(12)13)4-7(8)10(14)15/h2-4H,1H3,(H,12,13)(H,14,15)

InChIKey

MRHLSYRJOJYLSD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5985-26-2

CID: 85864100

Formula: C10H8O6

MW: 224.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	224.17
XLogP3	0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	224.03208797
Monoisotopic Mass	224.03208797
Topological Polar Surface Area	101 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	310
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
161176	4-Acetoxyisophthalic Acid
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