Phenethyl isothiocyanate (C9H9NS)

Looking for routes to Phenethyl isothiocyanate? Phenethyl isothiocyanate presents a C9 framework, aromatic rings, basic nitrogen. Use the planner with prefilled SMILES, or copy S=C=NCCc1ccccc1 (CAS 2257-09-2).

Target: Phenethyl isothiocyanate
CAS: 2257-09-2
Formula: C9H9NS
Approx. MW: 163.24
SMILES: S=C=NCCc1ccccc1
PubChem CID: 16741
Approx. carbons: C9

Phenethyl isothiocyanate structure

Properties

IUPAC name: 2-isothiocyanatoethylbenzene
Common names: Phenethyl isothiocyanate; 2-Phenylethyl isothiocyanate; 2257-09-2; Phenylethyl isothiocyanate; (2-Isothiocyanatoethyl)benzene; 2-isothiocyanatoethylbenzene; Benzene, (2-isothiocyanatoethyl)-; PEITC; Phenylaethylsenfoel; PHENETHYLISOTHIOCYANATE
Molecular weight: 163.24
Exact mass: 163.05
InChIKey: IZJDOKYDEWTZSO-UHFFFAOYSA-N
Boiling point: 139.00 to 140.00 °C. @ 11.00 mm Hg
Density: 1.087-1.097

View on PubChem

Phenethyl isothiocyanate 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Phenethyl isothiocyanate?

Phenethyl isothiocyanate has molecular formula C9H9NS. Molecular weight about 163.24 g·mol⁻¹.

What is the CAS number of Phenethyl isothiocyanate?

The CAS Registry Number for Phenethyl isothiocyanate is 2257-09-2.

Run AI retrosynthesis for Phenethyl isothiocyanate Target catalog AI tools overview

Open the planner with Phenethyl isothiocyanate preloaded, then keep routes that match CAS 2257-09-2.

Related targets

Similar compounds

(S)-adrenaline 1,2,3,4-tetrahydroquinoline 2-Amino-6-Ethoxybenzothiazole 2-Isopropylaniline 2-Methoxyphenethylamine 2-Phenylpropionitrile

Browse the full target catalog

References & tools

ChemicalTool Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.