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52634-59-0

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Basic Information
CAS No.: 52634-59-0
Name: 4-METHOXYPHENETHYL ISOCYANATE 97
Article Data: 6
Molecular Structure:
Molecular Structure of 52634-59-0 (4-METHOXYPHENETHYL ISOCYANATE 97)
Formula: C10H11NO2
Molecular Weight: 177.203
Synonyms: 1-(2-Isocyanatoethyl)-4-methoxybenzene;
Density: 1.02 g/cm3
Boiling Point: 276.9 °C at 760 mmHg
Flash Point: 124.6 °C
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38-42
Safety: 23-26-36
PSA: 38.66000
LogP: 1.57350
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    4-Methoxyphenethyl isocyanate

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Specification

The 4-Methoxyphenethyl isocyanate, with the CAS registry number 52634-59-0, has the systematic name 1-(2-isocyanatoethyl)-4-methoxybenzene. Its molecular formula is C10H11NO2 and its molecular weight is 177.2. However, this chemical should be sealed in the cool and dry place. Besides, its product categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks.

Other characteristics of the 4-Methoxyphenethyl isocyanate can be summarised as followings: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 38.66 Å2; (7)Index of Refraction: 1.504; (8)Molar Refractivity: 51.19 cm3; (9)Molar Volume: 172.6 cm3; (10)Polarizability: 20.29×10-24cm3; (11)Surface Tension: 35.9 dyne/cm; (12)Density: 1.02 g/cm3; (13)Flash Point: 124.6 °C; (14)Enthalpy of Vaporization: 51.55 kJ/mol; (15)Boiling Point: 276.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00466 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C=N/CCc1ccc(OC)cc1
2.InChI: InChI=1/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5H,6-7H2,1H3
3.InChIKey: ALSQLYQJAFUYNR-UHFFFAOYAZ