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(E) -3- (4-Chlorophenyl) Acrylic Acid

CAT: 0127-OR1008340-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR1008340-01Size:100 g
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CAS Number
1615-02-7
MDL Number
MFCD09744049
Purity
99%
Smiles
OC(=O)\C=C\C1=CC=C(Cl)C=C1

Chemical Information

4-Chlorocinnamic acid

4-chlorocinnamic acid is an organochlorine compound comprising trans-cinnamic acid having a chloro substituent at the 4-position on the phenyl ring. It is functionally related to a trans-cinnamic acid.

CAS Number1615-02-7
PubChem CID637797
IUPAC Name(E)-3-(4-chlorophenyl)prop-2-enoic acid
Molecular FormulaC9H7ClO2
Molecular Weight182.60
XLogP2.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity181
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)Cl
InChI
InChI=1S/C9H7ClO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)/b6-3+
InChIKey
GXLIFJYFGMHYDY-ZZXKWVIFSA-N
Chemical Structure
2D Structure
2D structure of 4-Chlorocinnamic acid
CAS: 1615-02-7
CID: 637797
Formula: C9H7ClO2
MW: 182.60
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.60
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass182.0134572
Monoisotopic Mass182.0134572
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity181
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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