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2- (4-Methylphenyl) malonaldehyde

CAT: 0024-sc-298112ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-298112ASize:5 g
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CAS Number
27956-35-0

Chemical Information

2-(4-Methylphenyl)malondialdehyde
CAS Number27956-35-0
PubChem CID2736930
IUPAC Name2-(4-methylphenyl)propanedial
Molecular FormulaC10H10O2
Molecular Weight162.18
XLogP1.4
Topological Polar Surface Area34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity149
SMILES
CC1=CC=C(C=C1)C(C=O)C=O
InChI
InChI=1S/C10H10O2/c1-8-2-4-9(5-3-8)10(6-11)7-12/h2-7,10H,1H3
InChIKey
TXQHUJPDCFREEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Methylphenyl)malondialdehyde
CAS: 27956-35-0
CID: 2736930
Formula: C10H10O2
MW: 162.18
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.18
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass162.068079557
Monoisotopic Mass162.068079557
Topological Polar Surface Area34.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity149
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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OR7644-012- (4-Nitrophenyl) malonaldehyde
OR76352- (4-Chlorophenoxy) malonaldehyde
OR66322- (4-Methoxyphenyl) malonaldehyde
OR7621-012- (4-Bromophenyl) malonaldehyde
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