CAS No.3125-64-2,3-METHOXYPHENYL ISOTHIOCYANATE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	3125-64-2
Name:	3-METHOXYPHENYL ISOTHIOCYANATE
Article Data:	22

Formula:	C₈H₇NOS
Molecular Weight:	165.216
Synonyms:	Isothiocyanicacid, m-methoxyphenyl ester (6CI,7CI,8CI);1-Isothiocyanato-3-methoxybenzene;3-Anisyl isothiocyanate;3-Methoxyphenyl isothiocyanate;m-Anisylisothiocyanate;m-Methoxyphenyl isothiocyanate;
EINECS:	200-528-9
Density:	1.08 g/cm³
Boiling Point:	280.5 °C at 760 mmHg
Flash Point:	123.4 °C
Solubility:	44.61mg/L(25 oC)
Appearance:	clear yellow liquid
Hazard Symbols:	Xn
Risk Codes:	22-43
Safety:	36/37
Transport Information:	UN 2206 6.1/PG 3
PSA:	53.68000
LogP:	2.42950

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Specification

The CAS register number of Benzene,1-isothiocyanato-3-methoxy- is 3125-64-2. It also can be called as 3-Methoxyphenyl isothiocyanate and the IUPAC name about this chemical is 1-isothiocyanato-3-methoxybenzene. The molecular formula about this chemical is C₈H₇NOS and the molecular weight is 165.21. It belongs to the following product categories which include Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates and so on.

Physical properties about Benzene,1-isothiocyanato-3-methoxy- are: (1)ACD/LogP: 3.69; (2)ACD/LogD (pH 5.5): 3.68; (3)ACD/LogD (pH 7.4): 3.68; (4)ACD/BCF (pH 5.5): 371.91; (5)ACD/BCF (pH 7.4): 371.91; (6)ACD/KOC (pH 5.5): 2407.29; (7)ACD/KOC (pH 7.4): 2407.29; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 53.68Å²; (11)Index of Refraction: 1.551; (12)Molar Refractivity: 48.44 cm³; (13)Molar Volume: 151.7 cm³; (14)Polarizability: 19.2x10^-24cm³; (15)Surface Tension: 34.8 dyne/cm; (16)Enthalpy of Vaporization: 49.83 kJ/mol; (17)Boiling Point: 280.5 °C at 760 mmHg; (18)Vapour Pressure: 0.00642 mmHg at 25°C.

Uses of Benzene,1-isothiocyanato-3-methoxy-: it can be used to produce 1-(3-methoxy-phenyl)-3-pyridin-2-yl-thiourea with pyridin-2-ylamine. This reaction will need solvent ethanol, H₂O with reaction time of 1 hours. The yield is about 70%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It may cause sensitization by skin contact. When you are using it, wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: S=C=N/c1cccc(OC)c1
(2)InChI: InChI=1/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3
(3)InChIKey: WHBYCPUKGYEYFU-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C8H7NOS/c1-10-8-4-2-3-7(5-8)9-6-11/h2-5H,1H3
(5)Std. InChIKey: WHBYCPUKGYEYFU-UHFFFAOYSA-N