4-Butoxy-2H-1-benzopyran-2-one - CAS 71386-90-8

Catalog:	BB070933
Product Name:	4-Butoxy-2H-1-benzopyran-2-one
CAS:	71386-90-8
Synonyms:	4-Butoxy-2H-1-benzopyran-2-one; 4-BUTOXYCHROMEN-2-ONE; 2H-1-Benzopyran-2-one, 4-butoxy-; 4-Butoxy-2H-chromen-2-one; 4-butoxy-2 h -chromen-2-one

Technical Data

IUPAC Name:	4-butoxychromen-2-one
Description:	4-Butoxy-2H-1-benzopyran-2-one is a useful compound in preparation of regiospecific 4-O-alkyl tetronates with various types of subtituents. It is also used to study benzopyranone compounds as fungicides.
Molecular Weight:	218.25
Molecular Formula:	C13H14O3
Canonical SMILES:	CCCCOC1=CC(=O)OC2=CC=CC=C21
InChI:	InChI=1S/C13H14O3/c1-2-3-8-15-12-9-13(14)16-11-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3
InChI Key:	ZKOVXIHGIBKKNU-UHFFFAOYSA-N
Melting Point:	91-96°C
Solubility:	Chloroform (Slightly), Methanol (Slightly)
Appearance:	White to Off-White Solid
Storage:	4°C
References:	Schobert, R., et al. Synlett, 5, 686 (2000); O'Mahony, M., et al. PCT Int. Appl. (1997), WO 9713762 A1 19970417.

Complexity:	283
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.094294304
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	218.094294304
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9