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3-Fluoro-2-methylphenyl isocyanate

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Name

3-Fluoro-2-methylphenyl isocyanate

EINECS N/A
CAS No. 60221-81-0 Density 1.1 g/cm3
PSA 29.43000 LogP 2.10140
Solubility N/A Melting Point N/A
Formula C8H6FNO Boiling Point 201 °C at 760 mmHg
Molecular Weight 151.14 Flash Point 73.1 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 60221-81-0 (1-FLUORO-3-ISOCYANATO-2-METHYL-BENZENE) Hazard Symbols Xn
Synonyms

3-Fluoro-2-methylphenylisocyanate;

Article Data 2

3-Fluoro-2-methylphenyl isocyanate Specification

The 3-Fluoro-2-methylphenyl isocyanate with the CAS number 60221-81-0 is also called Benzene,1-fluoro-3-isocyanato-2-methyl-. The systematic name is 1-fluoro-3-isocyanato-2-methyl-benzene. Its molecular formula is C8H6FNO. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 3-Fluoro-2-methylphenyl isocyanate are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.21; (4)ACD/LogD (pH 7.4): 3.21 ; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 29.43 Å2; (9)Index of Refraction: 1.503; (10)Molar Refractivity: 40.45 cm3; (11)Molar Volume: 136.7 cm3; (12)Polarizability: 16.03×10-24cm3; (13)Surface Tension: 32.5 dyne/cm; (14)Enthalpy of Vaporization: 43.72 kJ/mol; (15)Vapour Pressure: 0.315 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(cccc1F)N=C=O
(2)InChI: InChI=1/C8H6FNO/c1-6-7(9)3-2-4-8(6)10-5-11/h2-4H,1H3
(3)InChIKey: OXJRWBPYWYAGNW-UHFFFAOYAT

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