1-(3-Bromo-5-methoxyphenyl)ethanone - CAS 1073642-71-3

Catalog:	BB071944
Product Name:	1-(3-Bromo-5-methoxyphenyl)ethanone
CAS:	1073642-71-3
Synonyms:	1-(3-Bromo-5-methoxyphenyl)ethanone; 1-(3-Bromo-5-methoxyphenyl)ethan-1-one; 1-(3-Bromo-5-methoxy-phenyl)-ethanone

Technical Data

IUPAC Name:	1-(3-bromo-5-methoxyphenyl)ethanone
Description:	1-(3-bromo-5-methoxyphenyl)ethanone is a reactant in designing a selective inhibitors of dihydrofolate reductase from Cryptosporidium.
Molecular Weight:	229.07
Molecular Formula:	C9H9BrO2
Canonical SMILES:	CC(=O)C1=CC(=CC(=C1)Br)OC
InChI:	InChI=1S/C9H9BrO2/c1-6(11)7-3-8(10)5-9(4-7)12-2/h3-5H,1-2H3
InChI Key:	NFBOXKSRASBKQU-UHFFFAOYSA-N
Melting Point:	36-38°C
Solubility:	Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Pale Yellow Low-Melting Solid
Storage:	4°C
References:	Bolstad, D.B., et al. J. Med. Chem., 51, 6839 (2008).

Complexity:	170
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	227.97859
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	227.97859
Rotatable Bond Count:	2
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3