Benzoic acid pentafluorophenyl ester

CAT: 0127-PC908537-01Size: 1 gDry Ice: NoHazardous: No

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CAS Number

1548-84-1

MDL Number

MFCD00483755

Purity

98%

Smiles

Fc1c(F)c(F)c(OC(=O)c2ccccc2)c(F)c1F

Storage Conditions

Store at 2-8°C

Chemical Information

Phenol, 2,3,4,5,6-pentafluoro-, 1-benzoate

CAS Number	1548-84-1
PubChem CID	11011649
IUPAC Name	(2,3,4,5,6-pentafluorophenyl) benzoate
Molecular Formula	C13H5F5O2
Molecular Weight	288.17
XLogP	3.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Heavy Atom Count	20
Formal Charge	0
Complexity	332

SMILES

C1=CC=C(C=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H

InChIKey

WZPWTXZSQHIABL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1548-84-1

CID: 11011649

Formula: C13H5F5O2

MW: 288.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	288.17
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	288.02097021
Monoisotopic Mass	288.02097021
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	332
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
OR1012343-01	Benzoic Acid Phenyl Ester
OR1030523-01	Benzoic Acid 2-Ethylhexyl Ester
OR916491-01	Benzoic acid tert-butyl ester
OR1012342-01	Benzoic Acid n-Hexyl Ester
PC105343-01	Fmoc-L-Tryptophan Pentafluorophenyl Ester
OR922281-01	3- (Dimethylamino) benzoic acid methyl ester
OR97599-01	4-Oxiranylmethoxy-benzoic acid ethyl ester
OR963928-01	2-Dimethylamino-benzoic acid ethyl ester
OR1035967-01	2-Ethoxycarbonylmethyl-benzoic acid ethyl ester
OR1098059-01	Benzoic acid, 4-phenoxy-, ethyl ester

Catalog	Name
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