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Benzeneacetonitrile,4-hydroxy-3-methoxy-

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Name

Benzeneacetonitrile,4-hydroxy-3-methoxy-

EINECS 224-739-5
CAS No. 4468-59-1 Density 1.181 g/cm3
PSA 53.25000 LogP 1.46688
Solubility N/A Melting Point 56-57 °C(lit.)
Formula C9H9NO2 Boiling Point 313.5 °C at 760 mmHg
Molecular Weight 163.176 Flash Point 153.1 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 4468-59-1 (4-HYDROXY-3-METHOXYPHENYLACETONITRILE) Hazard Symbols HarmfulXn,IrritantXi
Synonyms

Acetonitrile,(4-hydroxy-3-methoxyphenyl)- (6CI,8CI);(4-Hydroxy-3-methoxyphenyl)acetonitrile;2-Methoxy-4-(cyanomethyl)phenol;Homovanillonitrile;

Article Data 17

Benzeneacetonitrile,4-hydroxy-3-methoxy- Specification

The Benzeneacetonitrile,4-hydroxy-3-methoxy-, with the CAS registry number 4468-59-1, is also known as 4-Hydroxy-3-methoxyphenylacetonitrile, 98%. It belongs to the product category of Aromatic Nitriles. Its EINECS registry number is 224-739-5. This chemical's molecular formula is C9H9NO2 and molecular weight is 163.17. Its systematic name is called (4-hydroxy-3-methoxyphenyl)acetonitrile.

Physical properties of Benzeneacetonitrile,4-hydroxy-3-methoxy-: (1)ACD/LogP: 0.42; (2)ACD/LogD (pH 5.5): 0.42; (3)ACD/LogD (pH 7.4): 0.42; (4)ACD/BCF (pH 5.5): 1.22; (5)ACD/BCF (pH 7.4): 1.22; (6)ACD/KOC (pH 5.5): 40.18; (7)ACD/KOC (pH 7.4): 39.98; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 44.27 cm3; (13)Molar Volume: 138 cm3; (14)Surface Tension: 48.2 dyne/cm; (15)Density: 1.181 g/cm3; (16)Flash Point: 153.1 °C; (17)Enthalpy of Vaporization: 57.67 kJ/mol; (18)Boiling Point: 313.5 °C at 760 mmHg; (19)Vapour Pressure: 0.000269 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-hydroxy-3-methoxy-benzyl alcohol. The yield is about 21%.

Uses of Benzeneacetonitrile,4-hydroxy-3-methoxy-: it can be used to produce 4-(2-amino-ethyl)-2-methoxy-phenol. This reaction will need reagent H2, aq. HCl and solvent ethanol.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cc(OC)c(O)cc1
(2)InChI: InChI=1/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3
(3)InChIKey: SDVYWMWQCJEYTC-UHFFFAOYAH

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