3,4-Dimethylphenyl triflate

CAT: 0127-BI12244-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BI12244-01Size:100 mg

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CAS Number

255837-23-1

Purity

98%

Smiles

O=S(OC1=CC=C(C)C(C)=C1)(C(F)(F)F)=O

Chemical Information

Methanesulfonic acid, trifluoro-, 3,4-dimethylphenyl ester

CAS Number	255837-23-1
PubChem CID	12193627
IUPAC Name	(3,4-dimethylphenyl) trifluoromethanesulfonate
Molecular Formula	C9H9F3O3S
Molecular Weight	254.23
XLogP	3.4
Topological Polar Surface Area	51.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	16
Formal Charge	0
Complexity	331

SMILES

CC1=C(C=C(C=C1)OS(=O)(=O)C(F)(F)F)C

InChI

InChI=1S/C9H9F3O3S/c1-6-3-4-8(5-7(6)2)15-16(13,14)9(10,11)12/h3-5H,1-2H3

InChIKey

NEZHQSLXAUSUTO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 255837-23-1

CID: 12193627

Formula: C9H9F3O3S

MW: 254.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	254.23
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	254.02244980
Monoisotopic Mass	254.02244980
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	331
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
PC109206-01	4-Phenylphenyl Triflate
OR28402	3,4-dimethylphenyl isothiocyanate
OR936712-01	3,4-Dimethylphenyl isocyanate
OR905156	3,4-Dimethylphenyl isocyanide
OR1086404-01	3- (3,4-Dimethylphenyl) -3-oxetanol
OR1042369-01	3- (3,4-Dimethylphenyl) -3-oxopropanenitrile
PC1008717-01	(4-Phenoxyphenyl) Diphenylsulfonium Triflate
OR1083469	(3,4-dimethylphenyl) (phenyl) methanol
OR1095194-01	(3,5-Dimethylphenyl) -4-pyridinylmethanone
OR1012426-01	Bis- (3,4-Dimethylphenyl) Amine

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