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Methyl 4-ethynylbenzoate

CAT: 0127-OR63024-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR63024-01Size:1 g
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CAS Number
3034-86-4
Synonyms
4- (Methoxycarbonyl) phenylacetylene
MDL Number
MFCD00168820
Purity
98%
Smiles
COC(=O)c1ccc(cc1)C#C
Storage Conditions
Store at 2-8°C

Chemical Information

Methyl 4-ethynylbenzoate
CAS Number3034-86-4
PubChem CID640163
IUPAC Namemethyl 4-ethynylbenzoate
Molecular FormulaC10H8O2
Molecular Weight160.17
XLogP2.6
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity203
SMILES
COC(=O)C1=CC=C(C=C1)C#C
InChI
InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChIKey
JPGRSTBIEYGVNO-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-ethynylbenzoate
CAS: 3034-86-4
CID: 640163
Formula: C10H8O2
MW: 160.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight160.17
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass160.052429494
Monoisotopic Mass160.052429494
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity203
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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