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Methyl 3- (4-Chlorophenyl) Propiolate

CAT: 0127-OR1027489-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1027489-01Size:100 mg
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CAS Number
7515-18-6
Synonyms
Methyl 3- (4-chlorophenyl) prop-2-ynoate
Purity
99%
Smiles
COC(=O)C#CC1=CC=C(C=C1)Cl

Chemical Information

(4-Chloro-phenyl)-propynoic acid methyl ester
CAS Number7515-18-6
PubChem CID825800
IUPAC Namemethyl 3-(4-chlorophenyl)prop-2-ynoate
Molecular FormulaC10H7ClO2
Molecular Weight194.61
XLogP3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity240
SMILES
COC(=O)C#CC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H7ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3
InChIKey
VAAXQAIHXHGPPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (4-Chloro-phenyl)-propynoic acid methyl ester
CAS: 7515-18-6
CID: 825800
Formula: C10H7ClO2
MW: 194.61
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.61
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass194.0134572
Monoisotopic Mass194.0134572
Topological Polar Surface Area26.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity240
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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