6-Bromo-1H-indole-3-carboxylic acid

CAS	101774-27-0
Structure
Description	6-Bromoindole-3-carboxylic acid is a marine derived natural products found in Pseudosuberites hyalinus.
Synonyms	6-Bromo-1-(tert-butoxycarbonyl)-1h-indole-3-carboxylic acid
IUPAC Name	6-Bromoindole-3-carboxylic acid
Molecular Weight	240.0559
Molecular Formula	C9H6BrNO2
Canonical SMILES	C1=CC2=C(C=C1Br)NC=C2C(=O)O
InChI	InChI=1S/C9H6BrNO2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,(H,12,13)
InChI Key	INNZWYJJSSRJET-UHFFFAOYSA-N
Boiling Point	470.9±25.0 °C
Melting Point	212 °C
Purity	96%
Density	1.838±0.06 g/cm³
Complexity	222
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	238.95819
Heavy Atom Count	13
Monoisotopic Mass	238.95819
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	53.1 Ų