3-Chloro-4-fluorocinnamic acid

CAT: 0127-PC104032-01Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-PC104032-01Size:1 g

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CAS Number

155814-22-5

MDL Number

MFCD01631393

Purity

98%

Smiles

O=C(O)/C=C/C1=CC=C(F)C(Cl)=C1

Chemical Information

3-Chloro-4-fluorocinnamic acid

CAS Number	155814-22-5
PubChem CID	2063883
IUPAC Name	(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
Molecular Formula	C9H6ClFO2
Molecular Weight	200.59
XLogP	2.6
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	218

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O)Cl)F

InChI

InChI=1S/C9H6ClFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

InChIKey

OYFKFZBXVYKVCD-DUXPYHPUSA-N

Chemical Structure

2D Structure

CAS: 155814-22-5

CID: 2063883

Formula: C9H6ClFO2

MW: 200.59

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.59
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	200.0040353
Monoisotopic Mass	200.0040353
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	218
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC8154-01	4-Chloro-3-fluorocinnamic acid
PC8152-01	2-Chloro-4-fluorocinnamic acid
PC1864R-01	4-Chloro-2-fluorocinnamic acid
PC0081-01	3-Chloro-2-fluorocinnamic acid
PC302946	3-Chloro-4-ethoxy-5-fluorocinnamic acid
PC302719-01	3-Chloro-5-fluorocinnamic acid
PC302209-01	4-Chloro-3-ethoxy-2-fluorocinnamic acid
PC1002134-01	4-Fluorocinnamic Acid
PC3732-01	4-Fluorocinnamic acid
PC1423M-01	3-Bromo-4-fluorocinnamic acid

Catalog	Name
sc-312788A	3-Chloro-4-fluorocinnamic acid
FC67942	4-Chloro-2-fluorocinnamic acid
FC70096-01	2-Chloro-4-fluorocinnamic acid
sc-312689	3-Chloro-2-fluorocinnamic acid
FF30854-01	4-Fluorocinnamic acid
430986-01	4-Bromo-3-fluorocinnamic acid
424309-01	3-Bromo-4-fluorocinnamic acid
276714-01	3-Fluorocinnamic acid
sc-232539	4-Chloro-2-fluorocinnamic acid, predominantly trans
FC79506-01	2-Chloro-6-fluorocinnamic acid