Trimethyl Bromoorthoacetate - CAS 40070-40-4

Catalog:	BB056876
Product Name:	Trimethyl Bromoorthoacetate
CAS:	40070-40-4
Synonyms:	Bromoorthoacetic Acid Trimethyl Ester; 2-Bromo-1,1,1-trimethoxyethane

Technical Data

IUPAC Name:	2-bromo-1,1,1-trimethoxyethane
Description:	Trimethyl Bromoorthoacetate is an intermediate in the synthesis of 3,6-Bis(2-hydroxyethyl)-2-pyrazinepropanoic Acid (B444100), an impurity of Clavulanic Acid (C563750).
Molecular Weight:	199.04
Molecular Formula:	C5H11BrO3
Canonical SMILES:	COC(CBr)(OC)OC
InChI:	InChI=1S/C5H11BrO3/c1-7-5(4-6,8-2)9-3/h4H2,1-3H3
InChI Key:	LHMGHGBEIOQFGF-UHFFFAOYSA-N
Solubility:	Benzene (Slightly), Chloroform (Slightly), Methanol (Slightly)
Appearance:	Yellow to Dark Orange Oil
Storage:	Amber Vial, Refrigerator, Under inert atmosphere
References:	Zupke, C., et al. Biotechnol. Prog., 10, 489 (1994), Finlay, J., et al. J .Antimicrob. Chemother., 52, 18 (2003),.

Complexity:	64.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	197.98916
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	197.98916
Rotatable Bond Count:	4
Topological Polar Surface Area:	27.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6