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Methyl 2-phenylacrylate

CAT: 0127-OR955569-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR955569-01Size:100 mg
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CAS Number
1865-29-8
MDL Number
MFCD09032492
Purity
95%
Smiles
COC(=O)C(=C)c1ccccc1

Chemical Information

Methyl atropate

Methyl atropate has been reported in Annona muricata with data available.

CAS Number1865-29-8
PubChem CID193334
IUPAC Namemethyl 2-phenylprop-2-enoate
Molecular FormulaC10H10O2
Molecular Weight162.18
XLogP2.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity178
SMILES
COC(=O)C(=C)C1=CC=CC=C1
InChI
InChI=1S/C10H10O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChIKey
GQTXKEVAUZYHGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl atropate
CAS: 1865-29-8
CID: 193334
Formula: C10H10O2
MW: 162.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.18
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass162.068079557
Monoisotopic Mass162.068079557
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity178
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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