Acarol

CAT: 0024-sc-257045Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-257045Size:250 mg

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CAS Number

18181-80-1

Chemical Information

Bromopropylate

active substance in fumigant strips for mites

CAS Number	18181-80-1
PubChem CID	28936
IUPAC Name	propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Molecular Formula	C17H16Br2O3
Molecular Weight	428.1
XLogP	4.8
Topological Polar Surface Area	46.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	348

SMILES

CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O

InChI

InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3

InChIKey

FOANIXZHAMJWOI-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 18181-80-1

CID: 28936

Formula: C17H16Br2O3

MW: 428.1

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	428.1
XLogP3	4.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	427.94457
Monoisotopic Mass	425.94662
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	348
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
S-103	Acarol (Bromopropylate) - 1ML
LCS-103-ACN	1000 ug/mL Acarol in HPLC Grade Acetonitrile- 1mL - 1ML