Crisaborole Impurity 101

CAT: 1299-RM-C183002-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-C183002-02Size:25 mg

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CAS Number

365458-36-2

Synonyms

4,5,6,7-tetrafluoro-2- (perfluorophenyl) benzo[d][1,3,2]dioxaborole

Molecular Formula

C12BF9O2

Molecular Weight

357.93

Target Alternative Name

Crisaborole

Product Name Synonym

4,5,6,7-tetrafluoro-2- (perfluorophenyl) benzo[d][1,3,2]dioxaborole

Chemical Information

4,5,6,7-Tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodioxaborole

CAS Number	365458-36-2
PubChem CID	18314854
IUPAC Name	4,5,6,7-tetrafluoro-2-(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodioxaborole
Molecular Formula	C12BF9O2
Molecular Weight	357.93
Topological Polar Surface Area	18.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	1
Heavy Atom Count	24
Formal Charge	0
Complexity	438

SMILES

B1(OC2=C(O1)C(=C(C(=C2F)F)F)F)C3=C(C(=C(C(=C3F)F)F)F)F

InChI

InChI=1S/C12BF9O2/c14-2-1(3(15)5(17)6(18)4(2)16)13-23-11-9(21)7(19)8(20)10(22)12(11)24-13

InChIKey

WWDCPIHFCQTURV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 365458-36-2

CID: 18314854

Formula: C12BF9O2

MW: 357.93

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	357.93
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	1
Exact Mass	357.9847629
Monoisotopic Mass	357.9847629
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	438
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