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2-Chlorocinnamic acid

CAT: 0804-HY-W016366-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0804-HY-W016366-01Size:10 g
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Description
2-Chlorocinnamic acid is a kind of trans-cinnamate[1].
CAS Number
3752-25-8
UNSPSC
12352005
Hazard Statement
H302, H315, H319, H335
Target
Others
Type
Reference compound
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/2-chlorocinnamic-acid.html
Concentration
10mM
Purity
99.87
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(O)/C=C/C1=CC=CC=C1Cl
Molecular Formula
C9H7ClO2
Molecular Weight
182.61
Precautions
H302, H315, H319, H335
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-Chlorocinnamic acid

structure in first source

CAS Number3752-25-8
PubChem CID700642
IUPAC Name(E)-3-(2-chlorophenyl)prop-2-enoic acid
Molecular FormulaC9H7ClO2
Molecular Weight182.60
XLogP2.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity189
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)O)Cl
InChI
InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKey
KJRRTHHNKJBVBO-AATRIKPKSA-N
Chemical Structure
2D Structure
2D structure of 2-Chlorocinnamic acid
CAS: 3752-25-8
CID: 700642
Formula: C9H7ClO2
MW: 182.60
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.60
XLogP32.5
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
Complexity189
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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