Methyl 4-Chloroindole-3-acetate - CAS 19077-78-2

Catalog:	BB014752
Product Name:	Methyl 4-Chloroindole-3-acetate
CAS:	19077-78-2
Synonyms:	2-(4-chloro-1H-indol-3-yl)acetic acid methyl ester; methyl 2-(4-chloro-1H-indol-3-yl)acetate

Technical Data

IUPAC Name:	methyl 2-(4-chloro-1H-indol-3-yl)acetate
Description:	4-Chloroindole-3-acetic Acid Methyl Ester can be used in biological study for metabolism and bioactivity of 4-chloroindole-3-acetic acid in plants. It can also be used as reagent/reactant for interpretation of mass spectral characteristic fragmentation mechanisms of indole alkaloids through determining initial ionization site.
Molecular Weight:	223.66
Molecular Formula:	C11H10ClNO2
Canonical SMILES:	COC(=O)CC1=CNC2=C1C(=CC=C2)Cl
InChI:	InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3
InChI Key:	SYPGJEURLIGNPE-UHFFFAOYSA-N
Boiling Point:	374.4 ℃ at 760 mmHg
Melting Point:	120 - 121 °C
Density:	1.342 g/cm³
Appearance:	Solid
LogP:	2.53680

Complexity:	247
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	223.0400063
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	223.0400063
Rotatable Bond Count:	3
Topological Polar Surface Area:	42.1
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.5