Benzyl isothiocyanate

Also known as: Benzyl mustard oil, BITC, Benzene, (isothiocyanatomethyl)-, (Isothiocyanatomethyl)benzene, Toluene, α-isothiocyanato-, benzyl isorhodanate, benzyl isorhodanide, benzyl isothiocyanide, TIMTEC-BB SBB002731, α-Isothiocyanatotoluene

Benzyl isothiocyanate (CAS 622-78-6) is a compound in the Organic Acids category listed in the Jingsj chemical database. It has the molecular formula C8H7NS and a molecular weight of 149.213 g/mol. Key properties include a melting point of 41 °C, a boiling point of 243.8±9.0 °C at 760 mmHg, a density of 1.0±0.1 g/cm3 and a flash point of 100.4±26.5 °C. It is classified under GHS with signal word Danger and hazard statements H302 — Harmful if swallowed, H312 — Harmful in contact with skin and H315 — Causes skin irritation. No supplier offers are currently listed; request a quote. Record last updated Aug 21, 2026.

CAS No.: 622-78-6
Jingsj CID: J-47843-3
Molecular Formula: C₈H₇NS
Molecular Weight: 149.213 g/mol
Category: Organic Acids
Last updated: 8/21/2026

Request MSDS / TDS

No offers for this compound yet.

Request a quote

Physicochemical Properties

Melting Point	41 °C
Boiling Point	243.8±9.0 °C at 760 mmHg
Density	1.0±0.1 g/cm3
Flash Point	100.4±26.5 °C
Exact Mass	149.029922
PSA	44.45000
LogP	3.02
Vapor Pressure	0.0±0.5 mmHg at 25°C
Refractive Index	1.560

GHS Safety & Compliance

Irritant / Health HazardSignal word: Danger

H302 — Harmful if swallowed
H312 — Harmful in contact with skin
H315 — Causes skin irritation
H319 — Causes serious eye irritation
H332 — Harmful if inhaled
H334 — May cause allergy or asthma symptoms if inhaled
H335 — May cause respiratory irritation

Activity & Biological Data

Additional Information	[1]. Abdel-Kader MS, et al. Quantitative Analysis of Benzyl Isothiocyanate in Salvadora persica Extract and Dental Care Herbal Formulations Using Reversed Phase C18 High-Performance Liquid Chromatography Method. Pharmacogn Mag. 2017 Oct;13(Suppl 3):S412-S416. [2]. Lai KC, et al. Benzyl isothiocyanate and phenethyl isothiocyanate inhibit murine melanoma B16F10 cell migration and invasion in vitro. Int J Oncol. 2017 Sep;51(3):832-840.

Additional Information

[1]. Abdel-Kader MS, et al. Quantitative Analysis of Benzyl Isothiocyanate in Salvadora persica Extract and Dental Care Herbal Formulations Using Reversed Phase C18 High-Performance Liquid Chromatography Method. Pharmacogn Mag. 2017 Oct;13(Suppl 3):S412-S416. [2]. Lai KC, et al. Benzyl isothiocyanate and phenethyl isothiocyanate inhibit murine melanoma B16F10 cell migration and invasion in vitro. Int J Oncol. 2017 Sep;51(3):832-840.

Frequently Asked Questions

What is the CAS number of Benzyl isothiocyanate?

The CAS number of Benzyl isothiocyanate is 622-78-6.

What are the molecular formula and molecular weight of Benzyl isothiocyanate?

Benzyl isothiocyanate has molecular formula C8H7NS and molecular weight 149.213 g/mol.

Is Benzyl isothiocyanate hazardous?

Benzyl isothiocyanate has GHS signal word Danger and hazard statements H302 — Harmful if swallowed; H312 — Harmful in contact with skin; H315 — Causes skin irritation.

What are the upstream and downstream products of Benzyl isothiocyanate?

For Benzyl isothiocyanate, Upstream Products: Potassium thiocyanate, Benzyl chloride, Carbon disulphide; Downstream Products: 1-Benzyl-3-phenethyl-2-thiourea, 1-Benzylimidazole, N-tert-Butyl-α-phenylnitrone.

Data compiled from public chemical databases such as PubChem and supplier catalogs; supplier offers are provided by suppliers.

Last updated: 8/21/2026

How to cite: Jingsj. "Benzyl isothiocyanate (CAS 622-78-6)". Jingsj Chemical Database. https://www.jingsj.com/compound/J-47843-3 (accessed 2026-11-09).

Data for reference only; verify product details with suppliers before purchase.