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| CAS No.: | 1700-29-4 |
|---|---|
| Name: | 4-BENZYLOXY-3-METHOXYPHENYLACETONITRILE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C16H15NO2 |
| Molecular Weight: | 253.301 |
| Synonyms: | Acetonitrile,[4-(benzyloxy)-3-methoxyphenyl]- (7CI,8CI);3-Methoxy-4-(phenylmethoxy)benzeneacetonitrile;4-Benzyloxy-3-methoxybenzyl cyanide;NSC 169520;4-Benzyl-Oxy-3-Methoxyphenylacetonitrile; |
| Density: | 1.129 g/cm3 |
| Melting Point: | 68-70 °C |
| Boiling Point: | 410.531 °C at 760 mmHg |
| Flash Point: | 148.16 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 22 |
| Safety: | 22-36/37 |
| Transport Information: | UN 3439 |
| PSA: | 42.25000 |
| LogP: | 3.34028 |
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Specification
The Benzeneacetonitrile,3-methoxy-4-(phenylmethoxy)-, with the CAS registry number 1700-29-4, is also known as 4-(1,1-dimethylethyl)-benzeneacetonitril. It belongs to Aromatic Nitriles. This chemical's molecular formula is C16H15NO2 and molecular weight is 253.3. What's more, its IUPAC name is called 2-(3-methoxy-4-phenylmethoxyphenyl)acetonitrile.
Physical properties of Benzeneacetonitrile,3-methoxy-4-(phenylmethoxy)- are: (1)ACD/LogP: 2.84; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 42.25 Å2; (7)Index of Refraction: 1.569; (8)Molar Refractivity: 73.56 cm3; (9)Molar Volume: 224.3 cm3; (10)Surface Tension: 43.9 dyne/cm; (11)Density: 1.129 g/cm3; (12)Flash Point: 148.2 °C; (13)Enthalpy of Vaporization: 66.29 kJ/mol; (14)Boiling Point: 410.5 °C at 760 mmHg; (15)Vapour Pressure: 5.98E-07 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. Do not breathe dust. You should wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: COC1=C(C=CC(=C1)CC#N)OCC2=CC=CC=C2
(2)InChI: InChI=1S/C16H15NO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9,12H2,1H3
(3)InChIKey: KSOYPRFHKIOHMY-UHFFFAOYSA-N