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3- (4-Chlorophenyl) propiolic acid

CAT: 0127-OR930388-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR930388-01Size:100 mg
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CAS Number
3240-10-6
MDL Number
MFCD00046550
Purity
98%
Smiles
OC(=O)C#Cc1ccc(Cl)cc1

Chemical Information

2-(4-Chlorophenyl)-2-propynoic acid
CAS Number3240-10-6
PubChem CID18607
IUPAC Name3-(4-chlorophenyl)prop-2-ynoic acid
Molecular FormulaC9H5ClO2
Molecular Weight180.59
XLogP2.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity227
SMILES
C1=CC(=CC=C1C#CC(=O)O)Cl
InChI
InChI=1S/C9H5ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,(H,11,12)
InChIKey
HXUUKDJAFBRYMD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(4-Chlorophenyl)-2-propynoic acid
CAS: 3240-10-6
CID: 18607
Formula: C9H5ClO2
MW: 180.59
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight180.59
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass179.9978071
Monoisotopic Mass179.9978071
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity227
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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