4,4-Difluorocyclohexene-1-boronic Acid Pinacol Ester - CAS 1227068-84-9

Name: 4,4-Difluorocyclohexene-1-boronic Acid Pinacol Ester
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB005464
Product Name:	4,4-Difluorocyclohexene-1-boronic Acid Pinacol Ester
CAS:	1227068-84-9
Synonyms:	2-(4,4-difluoro-1-cyclohexenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Technical Data

IUPAC Name:	2-(4,4-difluorocyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Description:	4,4-Difluorocyclohexene-1-boronic Acid Pinacol Ester (CAS# 1227068-84-9) is used as a reagent in the preparation of 4-(cycloalkanyloxy)benzenesulfonamide derivatives as inhibitors of voltage-gated sodium channel for prevention and treatment of pains.
Molecular Weight:	244.09
Molecular Formula:	C12H19F2O2B
Canonical SMILES:	B1(OC(C(O1)(C)C)(C)C)C2=CCC(CC2)(F)F
InChI:	InChI=1S/C12H19BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h5H,6-8H2,1-4H3
InChI Key:	WSLRIJFIFPFAFB-UHFFFAOYSA-N
MDL:	MFCD11617924
LogP:	3.36340

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	334
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	244.1446163
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	244.1446163
Rotatable Bond Count:	1
Topological Polar Surface Area:	18.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0