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93489-08-8

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Basic Information
CAS No.: 93489-08-8
Name: 2-Methoxybenzyl isocyanate
Article Data: 5
Molecular Structure:
Molecular Structure of 93489-08-8 (2-Methoxybenzyl isocyanate)
Formula: C9H9NO2
Molecular Weight: 163.176
Synonyms: 1-(Isocyanatomethyl)-2-(methyloxy)benzene;1-Isocyanatomethyl-2-methoxybenzene;2-Methoxybenzyl isocyanate;
Density: 1.060g/cm3
Boiling Point: 236.9 °C at 760 mmHg
Flash Point: 102.5 °C
Hazard Symbols: ToxicT
Risk Codes: 25-36/37/38
Safety: 26-36-45
Transport Information: UN 2206
PSA: 38.66000
LogP: 1.53100
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Specification

The 2-Methoxybenzyl isocyanate, with cas registry number 93489-08-8, belongs to the following product categories: (1)Isocyanates; (2)Nitrogen Compounds; (3)Organic Building Blocks. It has the systematic name of 1-(isocyanatomethyl)-2-methoxybenzene. What's more, its refractive index is 1.5285.

Physical properties about this chemical are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.59; (6)ACD/BCF (pH 7.4): 48.59; (7)ACD/KOC (pH 5.5): 560.89; (8)ACD/KOC (pH 7.4): 560.89; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 38.66 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 46.58 cm3; (15)Molar Volume: 156.4 cm3; (16)Polarizability: 18.46×10-24cm3; (17)Surface Tension: 36.3 dyne/cm; (18)Enthalpy of Vaporization: 47.37 kJ/mol; (19)Vapour Pressure: 0.0463 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Methoxybenzyl isocyanate irritates to eyes, respiratory system and skin. And it is toxic if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact 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\Cc1ccccc1OC
(2)InChI: InChI=1/C9H9NO2/c1-12-9-5-3-2-4-8(9)6-10-7-11/h2-5H,6H2,1H3
(3)InChIKey: DTKFYMTVYBPJRC-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C9H9NO2/c1-12-9-5-3-2-4-8(9)6-10-7-11/h2-5H,6H2,1H3
(5)Std. InChIKey: DTKFYMTVYBPJRC-UHFFFAOYSA-N