CAS No.321309-30-2,6-FLUORO-4H-1,3-BENZODIOXIN-8-YL ISOCYANATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	321309-30-2
Name:	6-FLUORO-4H-1,3-BENZODIOXIN-8-YL ISOCYANATE

Formula:	C₉H₆FNO₃
Molecular Weight:	195.15
Synonyms:	6-Fluoro-4H-1,3-benzodioxin-8-ylisocyanate;6-fluoro-8-isocyanato-4H-1,3-benzodioxine;4H-1,3-benzodioxin, 6-fluoro-8-isocyanato-;6-Fluoro-8-isocyanato-4H-1,3-benzodioxine;
Density:	1.41 g/cm³
Melting Point:	85 °C
Boiling Point:	333.4 °C at 760 mmHg
Flash Point:	155.5 °C
Hazard Symbols:	T
Risk Codes:	20/21/22-36/37/38
Safety:	26-36/37/39
Transport Information:	2206
PSA:	47.89000
LogP:	1.65950

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Specification

The 4H-1,3-Benzodioxin,6-fluoro-8-isocyanato-, with the CAS registry number 321309-30-2, has the systematic name of 6-fluoro-8-isocyanato-4H-1,3-benzodioxine. It belongs to the product category of Isocyanate. And the molecular formula of the chemical is C₉H₆FNO₃.

The characteristics of 4H-1,3-Benzodioxin,6-fluoro-8-isocyanato- are as followings: (1)ACD/LogP: 2.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.78; (4)ACD/LogD (pH 7.4): 2.78; (5)ACD/BCF (pH 5.5): 76.68; (6)ACD/BCF (pH 7.4): 76.68; (7)ACD/KOC (pH 5.5): 777.47; (8)ACD/KOC (pH 7.4): 777.47; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 47.89 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 45.47 cm³; (15)Molar Volume: 138.3 cm³; (16)Polarizability: 18.02×10^-24cm³; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.41 g/cm³; (19)Flash Point: 155.5 °C; (20)Enthalpy of Vaporization: 57.63 kJ/mol; (21)Boiling Point: 333.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000137 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc2cc(/N=C=O)c1OCOCc1c2
(2)InChI: InChI=1/C9H6FNO3/c10-7-1-6-3-13-5-14-9(6)8(2-7)11-4-12/h1-2H,3,5H2
(3)InChIKey: MLPWRGALYUWZEV-UHFFFAOYAN