3- (Perfluorophenyl) propanoic acid

CAT: 0127-PC5700-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-PC5700-01Size:100 mg

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CAS Number

2002-92-8

Synonyms

3- (Pentafluorophenyl) propionic acid, 3- (Pentafluorophenyl) propanoic acid

MDL Number

MFCD00020516

Purity

95%

Smiles

OC(=O)CCc1c(F)c(F)c(F)c(F)c1F

Chemical Information

3-(Pentafluorophenyl)propionic acid

CAS Number	2002-92-8
PubChem CID	262902
IUPAC Name	3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
Molecular Formula	C9H5F5O2
Molecular Weight	240.13
XLogP	2.2
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	16
Formal Charge	0
Complexity	246

SMILES

C(CC(=O)O)C1=C(C(=C(C(=C1F)F)F)F)F

InChI

InChI=1S/C9H5F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H2,(H,15,16)

InChIKey

KBAMYOFXGBJADC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2002-92-8

CID: 262902

Formula: C9H5F5O2

MW: 240.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	240.13
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	240.02097021
Monoisotopic Mass	240.02097021
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	246
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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OR13541	3- (Butylthio) propanoic acid
OR1031797-01	3- (diphenylphosphino) -propanoic acid
OR1024907-01	3- (Dimethylamino) propanoic acid
OR1052797-01	3- (Methyldisulfanyl) propanoic acid
OR28510	3- (Styrylsulphonyl) propanoic acid
OR1052620-01	3- (Methylsulfonamido) propanoic acid
OR1038919-01	3- (Dipropylcarbamoyl) propanoic acid
OR1074128-01	3- (Diethylamino) propanoic acid

Catalog	Name
XCA32444	Propanoic acid
TRC-P786364-50MG	Propanoic-13C3 Acid
HY-W780208	Propanoic acid-13C3
TRC-D494240-5G	Dithiobis-propanoic Acid
sc-236474	Propanoic acid hydrazide
HY-157259	Trimethoprim propanoic acid
M38809-01	Β-Carboline-1-propanoic acid
HY-W046360	3- (benzyloxy) propanoic acid
ZJB45557-01	3- (Cyclopropylformamido) propanoic acid
LCA28360-01	3- (Propylcarbamoyl) propanoic acid