Isophthalaldehyde

CAT: 0127-OR59986-03Size: 500 gDry Ice: NoHazardous: No

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CAT#:0127-OR59986-03Size:500 g

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CAS Number

626-19-7

Synonyms

Benzene-1,3-dicarboxaldehyde

MDL Number

MFCD00003372

Purity

98%

Smiles

O=Cc1cccc(C=O)c1

Chemical Information

Isophthalaldehyde

CAS Number	626-19-7
PubChem CID	34777
IUPAC Name	benzene-1,3-dicarbaldehyde
Molecular Formula	C8H6O2
Molecular Weight	134.13
XLogP	1.2
Topological Polar Surface Area	34.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	10
Formal Charge	0
Complexity	117

SMILES

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

InChI

InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H

InChIKey

IZALUMVGBVKPJD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 626-19-7

CID: 34777

Formula: C8H6O2

MW: 134.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	134.13
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	134.036779430
Monoisotopic Mass	134.036779430
Topological Polar Surface Area	34.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	117
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
56393339-25g	Isophthalaldehyde
147700100	Isophthalaldehyde 98% For Synthesis