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67098-97-9

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Basic Information
CAS No.: 67098-97-9
Name: 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
Molecular Structure:
Molecular Structure of 67098-97-9 (1-(chloromethyl)-4-fluoro-2-isocyanatobenzene)
Formula: C8H5ClFNO
Molecular Weight: 185.585
Synonyms: 1-(chloromethyl)-4-fluoro-2-isocyanatobenzene
EINECS: 266-568-9
Density: 1.26 g/cm3
Boiling Point: 268.9 °C at 760 mmHg
Flash Point: 116.5 °C
PSA: 29.43000
LogP: 2.53180
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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