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| CAS No.: | 3125-64-2 |
|---|---|
| Name: | 3-METHOXYPHENYL ISOTHIOCYANATE |
| Molecular Structure: | |
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|
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| 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%.
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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