(4-(tert-Butyl)-1,2-phenylene)dimethanol - CAS 374592-80-0

Catalog:	BB070962
Product Name:	(4-(tert-Butyl)-1,2-phenylene)dimethanol
CAS:	374592-80-0
Synonyms:	4-(1,1-Dimethylethyl)-1,2-benzenedimethanol

Technical Data

IUPAC Name:	[4-tert-butyl-2-(hydroxymethyl)phenyl]methanol
Description:	(4-(tert-Butyl)-1,2-phenylene)dimethanol is an intermediate in the synthesis of 4-tert-Butyl-1,2-bis(chloromethyl)benzene (B807070). 4-tert-Butyl-1,2-bis(chloromethyl)benzene is used as a reactant in the preparation of dihydronaphthalenes/naphthalenes via cobalt-catalyzed formal [4+2] cycloaddition of a,a'-dichloro-ortho-xylenes with alkynes.
Molecular Weight:	194.27
Molecular Formula:	C12H18O2
Canonical SMILES:	CC(C)(C)C1=CC(=C(C=C1)CO)CO
InChI:	InChI=1S/C12H18O2/c1-12(2,3)11-5-4-9(7-13)10(6-11)8-14/h4-6,13-14H,7-8H2,1-3H3
InChI Key:	NBHADNNZRNVFPE-UHFFFAOYSA-N
Solubility:	Dichloromethane, Tetrahydrofuran
Appearance:	Light Yellow Oil
References:	Komeyama, K., et al. Angew. Chem. Int. Ed., 53, 11325 (2014).

Complexity:	172
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.130679813
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	194.130679813
Rotatable Bond Count:	3
Topological Polar Surface Area:	40.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8