5-Bromo-1H-indole-3-carboxylic acid methyl ester

Catalog Number	ACM773873771
CAS	773873-77-1
Structure
Description	5-Bromo-1H-indole-3-carboxylic acid methyl ester is a marine derived natural products found in Smenospongia sp.
Synonyms	1H-Indole-3-carboxylicacid,5-bromo-,methylester
IUPAC Name	Methyl 5-bromo-1H-indole-3-carboxylate
Molecular Weight	254.0827
Molecular Formula	C10H8BrNO2
Canonical SMILES	COC(=O)C1=CNC2=C1C=C(C=C2)Br
InChI	InChI=1S/C10H8BrNO2/c1-14-10(13)8-5-12-9-3-2-6(11)4-7(8)9/h2-5,12H,1H3
InChI Key	MFOKOKHNSVUKON-UHFFFAOYSA-N
Boiling Point	386.2ºC at 760 mmHg
Flash Point	187.3ºC
Purity	97%
Density	1.629g/cm³
Complexity	234
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	252.97384
Heavy Atom Count	14
Monoisotopic Mass	252.97384
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	42.1 Ų