2-Chloro-4-fluorocinnamic acid

CAT: 0127-PC8152-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-PC8152-01Size:5 g

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CAS Number

133220-86-7

Synonyms

3- (2-Chloro-4-fluorophenyl) prop-2-enoic acid, 3- (2-Chloro-4-fluorophenyl) acrylic acid

MDL Number

MFCD00236027

Purity

98%

Smiles

OC(=O)C=Cc1ccc(F)cc1Cl

Chemical Information

2-Chloro-4-fluorocinnamic acid

CAS Number	133220-86-7
PubChem CID	6257297
IUPAC Name	(E)-3-(2-chloro-4-fluorophenyl)prop-2-enoic acid
Molecular Formula	C9H6ClFO2
Molecular Weight	200.59
XLogP	2.4
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=C1F)Cl)/C=C/C(=O)O

InChI

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

InChIKey

RJCWBTRMWGOREZ-DUXPYHPUSA-N

Chemical Structure

2D Structure

CAS: 133220-86-7

CID: 6257297

Formula: C9H6ClFO2

MW: 200.59

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	200.59
XLogP3	2.4
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
PC1864R-01	4-Chloro-2-fluorocinnamic acid
PC104032-01	3-Chloro-4-fluorocinnamic acid
PC0084-01	3-Chloro-4-fluorocinnamic acid
PC8154-01	4-Chloro-3-fluorocinnamic acid
PC0081-01	3-Chloro-2-fluorocinnamic acid
PC5447	2-Chloro-6-fluorocinnamic acid
PC302209-01	4-Chloro-3-ethoxy-2-fluorocinnamic acid
PC1002134-01	4-Fluorocinnamic Acid
PC3732-01	4-Fluorocinnamic acid
PC7391-01	2-Bromo-4-fluorocinnamic acid

Catalog	Name
FC67942	4-Chloro-2-fluorocinnamic acid
FC70096-01	2-Chloro-4-fluorocinnamic acid
sc-312788A	3-Chloro-4-fluorocinnamic acid
sc-312689	3-Chloro-2-fluorocinnamic acid
sc-232539	4-Chloro-2-fluorocinnamic acid, predominantly trans
FC79506-01	2-Chloro-6-fluorocinnamic acid
FF30854-01	4-Fluorocinnamic acid
415897-01	2-Bromo-4-fluorocinnamic acid
276720	2-Fluorocinnamic acid
430778-01	4-Bromo-2-fluorocinnamic acid