CAS 18991-98-5 | Acetic acid, 2-bromo-, butyl ester | CAS Number 18991-98-5

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18991-98-5 | Acetic acid, 2-bromo-, butyl ester

CAS No: 18991-98-5 Catalog No: AG002E4E MDL No:MFCD20621177

Product Description

Catalog Number:

AG002E4E

Chemical Name:

Acetic acid, 2-bromo-, butyl ester

CAS Number:

18991-98-5

Molecular Formula:

C6H11BrO2

Molecular Weight:

195.0543

MDL Number:

MFCD20621177

IUPAC Name:

butyl 2-bromoacetate

InChI:

InChI=1S/C6H11BrO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3

InChI Key:

NMEGSGKCIWQRDB-UHFFFAOYSA-N

SMILES:

CCCCOC(=O)CBr

EC Number:

242-729-9

Properties

Complexity:

83.1

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

193.994g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

195.056g/mol

Monoisotopic Mass:

193.994g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

26.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.2

Literature

Title	Journal
2,2'-[Biphenyl-2,2'-diylbis(-oxy)]diacetic acid monohydrate.	Acta crystallographica. Section E, Structure reports online 20081001
Di-tert-butyl 2,2'-(biphenyl-2,2'-diyl-dioxy)diacetate.	Acta crystallographica. Section E, Structure reports online 20080801