CAS No.75272-77-4,3-METHOXYBENZYL ISOTHIOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	75272-77-4
Name:	3-METHOXYBENZYL ISOTHIOCYANATE
Article Data:	4

Formula:	C₉H₉NOS
Molecular Weight:	179.243
Synonyms:	m-Methoxybenzylisothiocyanate;1-(Isothiocyanatomethyl)-3-methoxybenzene;3-(Isothiocyanatomethyl)phenyl methyl ether;3-Methoxybenzyl isothiocyanate;
Density:	1.06 g/cm³
Boiling Point:	291.1 °C at 760 mmHg
Flash Point:	129.8 °C
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
PSA:	53.68000
LogP:	2.29800

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Specification

The Benzene,1-(isothiocyanatomethyl)-3-methoxy-, with the CAS registry number 3696-66-0, is also known as m-Methoxybenzylisothiocyanate. This chemical's molecular formula is C₉H₉NOS and molecular weight is 179.24. What's more, its IUPAC name is 1-(isothiocyanatomethyl)-3-methoxybenzene.

Physical properties of Benzene,1-(isothiocyanatomethyl)-3-methoxy- are: (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: 129.8 °C; (20)Enthalpy of Vaporization: 50.92 kJ/mol; (21)Boiling Point: 291.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00347 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-methoxy-benzylamine and 3-methoxy-benzylamine at the temperature of 20°C. This reaction will need reagent CaCO₃ and solvents H₂O, CHCl₃ with the reaction time of 16 hours. The yield is about 40%.

Benzene,1-(isothiocyanatomethyl)-3-methoxy- can be prepared by 3-methoxy-benzylamine and 3-methoxy-benzylamine at the temperature of 20°C

When you are using this chemical, please be cautious about it as the following:
This product 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)SMILES: S=C=N\Cc1cc(OC)ccc1
(2)Std. InChI: InChI=1S/C9H9NOS/c1-11-9-4-2-3-8(5-9)6-10-7-12/h2-5H,6H2,1H3
(3)Std. InChIKey: SSSDJJXWAVRNCM-UHFFFAOYSA-N