4-Fluoro-2-(hydroxymethyl)phenylboronic Acid - CAS 1061223-45-7

Catalog:	BB065063
Product Name:	4-Fluoro-2-(hydroxymethyl)phenylboronic Acid
CAS:	1061223-45-7
Synonyms:	B-[4-Fluoro-2-(hydroxymethyl)phenyl]boronic Acid

Technical Data

IUPAC Name:	[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
Description:	4-Fluoro-2-(hydroxymethyl)phenylboronic Acid is a compound used in the preparation of 4,5-dihydro-1H-pyrazole derivatives as cholesterol 24 hydroxylase inhibitors.
Molecular Weight:	169.95
Molecular Formula:	C7H8BFO3
Canonical SMILES:	B(C1=C(C=C(C=C1)F)CO)(O)O
InChI:	InChI=1S/C7H8BFO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-3,10-12H,4H2
InChI Key:	WDCNOFNVHZOFOW-UHFFFAOYSA-N
Melting Point:	14-128°C
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	White to Off-White Solid
Storage:	4°C, Hygroscopic
References:	Kaku, T., et al. Preparation of 4,5-dihydro-1H-pyrazole derivatives as cholesterol 24 hydroxylase inhibitors, WOВ 2010110400 (2010).

Complexity:	145
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.0550524
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	3
Isotope Atom Count:	0
Monoisotopic Mass:	170.0550524
Rotatable Bond Count:	2
Topological Polar Surface Area:	60.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0