CAS No.17608-09-2,2-METHOXYBENZYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	17608-09-2
Name:	2-METHOXYBENZYL ISOTHIOCYANATE
Article Data:	5

Formula:	C₉H₉NOS
Molecular Weight:	179.243
Synonyms:	Isothiocyanicacid, o-methoxybenzyl ester (6CI,7CI,8CI);Anisole, o-(isothiocyanatomethyl)-(6CI);2-Methoxybenzyl isothiocyanate;o-Anisylmethyl isothiocyanate;
Density:	1.06 g/cm³
Melting Point:	28 °C
Boiling Point:	278.4 °C at 760 mmHg
Flash Point:	122.2 °C
Hazard Symbols:	R20/21/22-36/37/38:;
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	53.68000
LogP:	2.29800

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Specification

This chemical is called Benzene,1-(isothiocyanatomethyl)-2-methoxy-, and its CAS registry number is 179.24. With the molecular formula of C₉H₉NOS, its molecular weight is 179.24.

Other characteristics of the Benzene,1-(isothiocyanatomethyl)-2-methoxy- can be summarised as followings: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.93; (4)ACD/LogD (pH 7.4): 2.93; (5)ACD/BCF (pH 5.5): 99.28; (6)ACD/BCF (pH 7.4): 99.28; (7)ACD/KOC (pH 5.5): 935.34; (8)ACD/KOC (pH 7.4): 935.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 53.68 Å²; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 53.05 cm³; (15)Molar Volume: 167.8 cm³; (16)Polarizability: 21.03×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.06 g/cm³; (19)Flash Point: 122.2 °C; (20)Enthalpy of Vaporization: 49.63 kJ/mol; (21)Boiling Point: 278.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00722 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Uses of this chemical: The Benzene,1-(isothiocyanatomethyl)-2-methoxy- could react with pyrrolidine-2-carboxylic acid benzhydryl-amide; hydrochloride, and obtain the 1-(2-methoxy-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid benzhydryl-amide. This reaction needs the reagent of Et₃N, and the solvent of dimethylformamide. The yield is 79.6 %. In addition, this reaction should be taken for 12 hours at ambient temperature.

You can still convert the following datas into molecular structure:
1.SMILES: S=C=N\Cc1ccccc1OC
2.InChI: InChI=1/C9H9NOS/c1-11-9-5-3-2-4-8(9)6-10-7-12/h2-5H,6H2,1H3
3.InChIKey: HUYOVUYNRGOCLZ-UHFFFAOYAN