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4-Chloro-alpha-cyanocinnamic Acid

CAT: 0572-TRC-C365205-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C365205-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20374-46-3
Synonyms
4-Chloro-alpha-cyanocinnamic Acid
Hazard Statement
No Data Available
Smiles
OC(=O)\C(=C\c1ccc(Cl)cc1)\C#N
Molecular Formula
C10 H6 Cl N O2
Molecular Weight
207.613
InChI
InChI=1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
Additionnal Information
IUPAC name: (E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
Shipping Conditions
Room Temperature

Chemical Information

(2E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
CAS Number20374-46-3
PubChem CID2363776
IUPAC Name(E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
Molecular FormulaC10H6ClNO2
Molecular Weight207.61
XLogP2.4
Topological Polar Surface Area61.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity294
SMILES
C1=CC(=CC=C1/C=C(\C#N)/C(=O)O)Cl
InChI
InChI=1S/C10H6ClNO2/c11-9-3-1-7(2-4-9)5-8(6-12)10(13)14/h1-5H,(H,13,14)/b8-5+
InChIKey
MXCRRKYUQNHWLJ-VMPITWQZSA-N
Chemical Structure
2D Structure
2D structure of (2E)-3-(4-chlorophenyl)-2-cyanoprop-2-enoic acid
CAS: 20374-46-3
CID: 2363776
Formula: C10H6ClNO2
MW: 207.61
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.61
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass207.0087061
Monoisotopic Mass207.0087061
Topological Polar Surface Area61.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity294
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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