1-(3-(2-Hydroxypropan-2-yl)phenyl)ethanone - CAS 87771-41-3

Catalog:	BB061145
Product Name:	1-(3-(2-Hydroxypropan-2-yl)phenyl)ethanone
CAS:	87771-41-3
Synonyms:	1-[3-(1-Hydroxy-1-methylethyl)phenyl]ethanone; 1-(3-(2-Hydroxypropan-2-yl)phenyl)ethanone

Technical Data

IUPAC Name:	1-[3-(2-hydroxypropan-2-yl)phenyl]ethanone
Description:	1-(3-(2-Hydroxypropan-2-yl)phenyl)ethanone is a useful reagent for the synthesis of bioactive small molecules with multiple biological applications.
Molecular Weight:	178.23
Molecular Formula:	C11H14O2
Canonical SMILES:	CC(=O)C1=CC(=CC=C1)C(C)(C)O
InChI:	InChI=1S/C11H14O2/c1-8(12)9-5-4-6-10(7-9)11(2,3)13/h4-7,13H,1-3H3
InChI Key:	MNEFLNSJCTVLTJ-UHFFFAOYSA-N
Melting Point:	47 - 50 oC
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Off-White to Pale Yellow Low-Melting Solid to Solid
Storage:	-20°C, Inert atmosphere
References:	Gorla, S. K., et al. J. Med. Chem., 55, 7759 (2012); Xu, S., et al. Korean J. Chem. Eng., 26, 985 (2009).

Complexity:	196
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	178.099379685
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	178.099379685
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3