Phenethyl isothiocyanate

CAS	2257-09-2
Structure
Synonyms	2-Phenyl ethyl isothiocyanate
IUPAC Name	2-Isothiocyanatoethylbenzene
Molecular Weight	163.24
Canonical SMILES	C1=CC=C(C=C1)CCN=C=S
InChI	InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
InChI Key	IZJDOKYDEWTZSO-UHFFFAOYSA-N
Boiling Point	75 °C
Melting Point	143-145 °C
Flash Point	>230 °F
Purity	98%+
Density	1.094 g/mL at 25 °C(lit.)
Solubility	Insoluble in water; soluble in triacetin and heptane
Exact Mass	163.04557046
Monoisotopic Mass	163.04557046
Physical State	Liquid
Refractive Index	n20/D 1.5888(lit.)
Storage Conditions	2-8 °C
Topological Polar Surface Area	44.4 Ų