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Methyl 2-cyanobenzoate

CAT: 0013-GTR19250989-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19250989-01Size:1 g
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Description
Methyl 2-cyanobenzoate
CAS Number
6587-24-2
Purity
99.87% (May vary between batches)
Smiles
COC (=O) C1=C (C=CC=C1) C#N
Molecular Formula
C9H7NO2
Molecular Weight
161.16
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyl 2-cyanobenzoate

Methyl 2-cyanobenzoate is a benzoate ester.

CAS Number6587-24-2
PubChem CID582554
IUPAC Namemethyl 2-cyanobenzoate
Molecular FormulaC9H7NO2
Molecular Weight161.16
XLogP1.5
Topological Polar Surface Area50.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity216
SMILES
COC(=O)C1=CC=CC=C1C#N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,1H3
InChIKey
RAMPDACRJWTXEV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 2-cyanobenzoate
CAS: 6587-24-2
CID: 582554
Formula: C9H7NO2
MW: 161.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight161.16
XLogP31.5
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
Complexity216
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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