Basic information
- Name:
Benzene,1-(isocyanatomethyl)-2-methyl-
- CAS No.:
56651-58-2
- Molecular Structure:
- Formula:
- C9H9NO
- Molecular Weight:
- 147.1762
- Synonyms:
- 1-(Isocyanatomethyl)-2-methylbenzene;2-Methylbenzyl isocyanate;o-Methylbenzyl isocyanate;
- Density:
- 0.98 g/cm3
- Boiling Point:
- 223.6 °C at 760 mmHg
- Flash Point:
- 65.6 °C
- Appearance:
- clear colorless to yellow liquid
- Hazard Symbols:
Xn- Risk Codes:
- 22-37/38-41
- Safety Description:
- 26-39 Details
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Specification
The CAS register number of Benzene,1-(isocyanatomethyl)-2-methyl- is 56651-58-2. It also can be called as 2-Methylbenzyl isocyanate and the IUPAC name about this chemical is 1-(isocyanatomethyl)-2-methylbenzene. The molecular formula about this chemical is C9H9NO and the molecular weight is 147.17. It belongs to the following product categories which include Isocyanates; Nitrogen Compounds; Organic Building Blocks and so on.
Physical properties about Benzene,1-(isocyanatomethyl)-2-methyl- are: (1)ACD/LogP: 3.07; (2)ACD/LogD (pH 5.5): 3.07; (3)ACD/LogD (pH 7.4): 3.07; (4)ACD/BCF (pH 5.5): 126.06; (5)ACD/BCF (pH 7.4): 126.06; (6)ACD/KOC (pH 5.5): 1109.68; (7)ACD/KOC (pH 7.4): 1109.68; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 29.43Å2; (11)Index of Refraction: 1.514; (12)Molar Refractivity: 45.19 cm3; (13)Molar Volume: 149.9 cm3; (14)Polarizability: 17.91x10-24cm3; (15)Surface Tension: 35.1 dyne/cm; (16)Flash Point: 65.6 °C; (17)Enthalpy of Vaporization: 46.01 kJ/mol; (18)Boiling Point: 223.6 °C at 760 mmHg; (19)Vapour Pressure: 0.0955 mmHg at 25°C.
Preparation: this chemical can be prepared by o-tolyl-acetyl chloride at heating. This reaction will need reagent trimethylsilyl azide and solvent toluene. The reaction time is 5 hour(s). The yield is about 63%.
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Uses of Benzene,1-(isocyanatomethyl)-2-methyl-: it can be used to produce 1-benzyl-3-(2-methyl-benzyl)-urea with benzylamine. This reaction will need solvent diethyl ether. The yield is about 79%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. This chemical is irritating to respiratory system and skin. It has risk of serious damage to the eyes. When you are using it, wear eye / face protection. In case of 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\Cc1ccccc1C
(2)InChI: InChI=1/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3
(3)InChIKey: VNHPWTGETWKSLP-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3
(5)Std. InChIKey: VNHPWTGETWKSLP-UHFFFAOYSA-N
