4-Methoxybenzyl isothiocyanate
[CAS# 3694-57-3]

Identification

• Classification: Chemical reagent >> Organic reagent >> Thiocyanate / isothiocyanate
• Name: 4-Methoxybenzyl isothiocyanate
• Synonyms: 1-(isothiocyanatomethyl)-4-methoxybenzene
• Molecular Formula: C₉H₉NOS
• Molecular Weight: 179.24
• CAS Registry Number: 3694-57-3
• EC Number: 671-089-7
• SMILES: COC1=CC=C(C=C1)CN=C=S

Properties

• Solubility: 127.9 mg/L (25 °C water)
• Density: 1.1±0.1 g/cm³, Calc.^*
• Index of Refraction: 1.545, Calc.^*
• Melting point: 61.50 °C
• Boiling Point: 278.06 °C, 291.5±15.0 °C (760 mmHg), Calc.^*
• Flash Point: 130.1±20.4 °C, Calc.^*

^* Calculated using Advanced Chemistry Development (ACD/Labs) Software.

Safety Data

• Hazard Symbols: GHS05;GHS06;GHS07 Danger
• Risk Statements: H301+H311+H331-H302-H312-H314-H315-H319-H332-H335
• Safety Statements: P260-P261-P264-P264+P265-P270-P271-P280-P301+P316-P301+P317-P301+P330+P331-P302+P352-P302+P361+P354-P304+P340-P305+P351+P338-P305+P354+P338-P316-P317-P319-P321-P330-P332+P317-P337+P317-P361+P364-P362+P364-P363-P403+P233-P405-P501

Hazard Classification

Hazard	Class	Category Code	Hazard Statement
Acute toxicity	Acute Tox.	4	H302
Acute toxicity	Acute Tox.	4	H312
Acute toxicity	Acute Tox.	4	H332
Specific target organ toxicity - single exposure	STOT SE	3	H335
Eye irritation	Eye Irrit.	2	H319
Skin irritation	Skin Irrit.	2	H315
Skin corrosion	Skin Corr.	1B	H314