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Pentachlorophenyl laurate

CAT: 0013-GTR19198764-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19198764-03Size:100 mg
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Description
Pentachlorophenyl laurate
CAS Number
3772-94-9
Smiles
O=C (OC=1C (Cl) =C (Cl) C (Cl) =C (Cl) C1Cl) CCCCCCCCCCC
Molecular Formula
C18H23Cl5O2
Molecular Weight
448.64
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Pentachlorophenyl laurate
CAS Number3772-94-9
PubChem CID62524
IUPAC Name(2,3,4,5,6-pentachlorophenyl) dodecanoate
Molecular FormulaC18H23Cl5O2
Molecular Weight448.6
XLogP10
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Heavy Atom Count25
Formal Charge0
Complexity366
SMILES
CCCCCCCCCCCC(=O)OC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H23Cl5O2/c1-2-3-4-5-6-7-8-9-10-11-12(24)25-18-16(22)14(20)13(19)15(21)17(18)23/h2-11H2,1H3
InChIKey
MKNJWAXSYGAMGJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pentachlorophenyl laurate
CAS: 3772-94-9
CID: 62524
Formula: C18H23Cl5O2
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
XLogP310
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count12
Exact Mass448.011118
Monoisotopic Mass446.014068
Topological Polar Surface Area26.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity366
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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