3-Bromo-4-methoxyphenylacetonitrile

CAS	772-59-8
Structure
Description	3-Bromo-4-methoxyphenylacetonitrile is a marine derived natural products found in Aiolochroia crassa.
Synonyms	3-Bromo-4-methoxybenzyl cyanide
IUPAC Name	2-(3-Bromo-4-methoxyphenyl)acetonitrile
Molecular Weight	226.07
Canonical SMILES	COC1=C(C=C(C=C1)CC#N)Br
InChI	InChI=1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
InChI Key	OBJKHHRZMIIEOK-UHFFFAOYSA-N
Boiling Point	175-178 °C (lit.)
Melting Point	50-53 °C
Purity	95%+
Density	1.450±0.06 g/cm³
Solubility	Soluble in methanol
Complexity	186
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	224.97893
Heavy Atom Count	12
Monoisotopic Mass	224.97893
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	33 Ų