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2-Formyl-4-methoxybenzonitrile

CAT: 0127-OR1087717Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
21962-52-7
MDL Number
MFCD18394182
Smiles
C1c (cc (c (c1) C#N) C=O) OC

Chemical Information

2-Formyl-4-methoxybenzonitrile
CAS Number21962-52-7
PubChem CID10773271
IUPAC Name2-formyl-4-methoxybenzonitrile
Molecular FormulaC9H7NO2
Molecular Weight161.16
XLogP1.1
Topological Polar Surface Area50.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity206
SMILES
COC1=CC(=C(C=C1)C#N)C=O
InChI
InChI=1S/C9H7NO2/c1-12-9-3-2-7(5-10)8(4-9)6-11/h2-4,6H,1H3
InChIKey
ALQIAVJWCMYTGT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Formyl-4-methoxybenzonitrile
CAS: 21962-52-7
CID: 10773271
Formula: C9H7NO2
MW: 161.16
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight161.16
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass161.047678466
Monoisotopic Mass161.047678466
Topological Polar Surface Area50.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity206
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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