Pentachlorophenyl dodecanoate

CAT: 0127-OR55322-02Size: 1 gDry Ice: NoHazardous: No

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CAT#:0127-OR55322-02Size:1 g

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CAS Number

3772-94-9

MDL Number

MFCD00050976

Purity

97%

Smiles

CCCCCCCCCCCC(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

Chemical Information

Pentachlorophenyl laurate

CAS Number	3772-94-9
PubChem CID	62524
IUPAC Name	(2,3,4,5,6-pentachlorophenyl) dodecanoate
Molecular Formula	C18H23Cl5O2
Molecular Weight	448.6
XLogP	10
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	12
Heavy Atom Count	25
Formal Charge	0
Complexity	366

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

CAS: 3772-94-9

CID: 62524

Formula: C18H23Cl5O2

MW: 448.6

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	448.6
XLogP3	10
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	12
Exact Mass	448.011118
Monoisotopic Mass	446.014068
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	366
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
DAA77294	Pentachlorophenyl dodecanoate
TRC-P238180-1G	Pentachlorophenyl acetate
MBS5775664	Pentachlorophenyl laurate
S-5505	Pentachlorophenyl - 1ML
TRC-P238120-100MG	Pentachlorophenyl Cyanoacetate
T84140-01	Ethyl dodecanoate
MBS392515-01	Methyl Dodecanoate
GL6866-100g	Sodium dodecanoate
GTR19238543	Propyl dodecanoate
GTR19238522-01	Hexyl dodecanoate