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Benzene,1-(chloromethyl)-4-fluoro-2-isocyanato-

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Name

Benzene,1-(chloromethyl)-4-fluoro-2-isocyanato-

EINECS 266-568-9
CAS No. 67098-97-9 Density 1.26 g/cm3
PSA 29.43000 LogP 2.53180
Solubility N/A Melting Point N/A
Formula C8H5ClFNO Boiling Point 268.9 °C at 760 mmHg
Molecular Weight 185.585 Flash Point 116.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 67098-97-9 (1-(chloromethyl)-4-fluoro-2-isocyanatobenzene) Hazard Symbols N/A
Synonyms

1-(chloromethyl)-4-fluoro-2-isocyanatobenzene

 

Benzene,1-(chloromethyl)-4-fluoro-2-isocyanato- Specification

The Benzene,1-(chloromethyl)-4-fluoro-2-isocyanato- has CAS registry number 67098-97-9. Its EINECS number is 266-568-9. This chemical's molecular formula is C8H5ClFNO and molecular weight is 185.58. What's more, its IUPAC name is 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene.

Physical properties of Benzene,1-(chloromethyl)-4-fluoro-2-isocyanato- are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.02; (4)ACD/LogD (pH 7.4): 3.02; (5)ACD/BCF (pH 5.5): 116.71; (6)ACD/BCF (pH 7.4): 116.71; (7)ACD/KOC (pH 5.5): 1050.12; (8)ACD/KOC (pH 7.4): 1050.12; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.43 Å2; (13)Index of Refraction: 1.527; (14)Molar Refractivity: 45.23 cm3; (15)Molar Volume: 146.9 cm3; (16)Polarizability: 17.93×10-24cm3; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 116.5 °C; (20)Enthalpy of Vaporization: 50.7 kJ/mol; (21)Boiling Point: 268.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00746 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCc1c(\N=C=O)cc(F)cc1
(2)Std. InChI: InChI=1S/C8H5ClFNO/c9-4-6-1-2-7(10)3-8(6)11-5-12/h1-3H,4H2
(3)Std. InChIKey: CWTOOULKXVNDCB-UHFFFAOYSA-N

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