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3694-46-0

Basic Information
CAS No.: 3694-46-0
Name: 4-METHYLBENZYL ISOTHIOCYANATE
Article Data: 5
Molecular Structure:
Molecular Structure of 3694-46-0 (4-METHYLBENZYL ISOTHIOCYANATE)
Formula: C9H9NS
Molecular Weight: 163.243
Synonyms: Isothiocyanic acid, p-methylbenzylester (7CI,8CI);1-Isothiocyanatomethyl-4-methylbenzene;4-Methylbenzylisothiocyanate;NSC 221231;p-Methylbenzyl isothiocyanate;
EINECS: -0
Density: 1.01 g/cm3
Boiling Point: 263.5 °C at 760 mmHg
Flash Point: 114.2 °C
Solubility: 26.12mg/L(25 oC)
Hazard Symbols: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
PSA: 44.45000
LogP: 2.59780
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Specification

The Benzene, 1-(isothiocyanatomethyl)-4-methyl-, with the CAS registry number 3694-46-0, is also known as 4-Methylbenzylisothiocyanate. This chemical's molecular formula is C9H9NS and molecular weight is 163.24. What's more, its systematic name is 1-(isothiocyanatomethyl)-4-methylbenzene. It is stable at common pressure and temperature, and it should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from light.

Physical properties of Benzene, 1-(isothiocyanatomethyl)-4-methyl- are: (1)ACD/LogP: 3.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.47; (4)ACD/LogD (pH 7.4): 3.47; (5)ACD/BCF (pH 5.5): 257.54; (6)ACD/BCF (pH 7.4): 257.54; (7)ACD/KOC (pH 5.5): 1850.5; (8)ACD/KOC (pH 7.4): 1850.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 51.66 cm3; (15)Molar Volume: 161.3 cm3; (16)Polarizability: 20.48×10-24cm3; (17)Surface Tension: 33.4 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 114.2 °C ; (20)Enthalpy of Vaporization: 48.11 kJ/mol; (21)Boiling Point: 263.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0168 mmHg at 25°C.

Uses of Benzene, 1-(isothiocyanatomethyl)-4-methyl-: it can be used to produce 5-mercapto-4-m-tolyl-3H-thiazole-2-thione at the room temperature. It will need reagent potassium t-butoxide and solvent tetrahydrofuran with the reaction time of 16 hours. The yield is about 62%.

Benzene, 1-(isothiocyanatomethyl)-4-methyl- can be used to produce 5-mercapto-4-m-tolyl-3H-thiazole-2-thione at the room temperature

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=C(C=C1)CN=C=S
(2)InChI: InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
(3)InChIKey: OAXIUBJXQISJEV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02695.