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4H-1,3-Benzodioxin,6-fluoro-8-isocyanato-

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Name

4H-1,3-Benzodioxin,6-fluoro-8-isocyanato-

EINECS N/A
CAS No. 321309-30-2 Density 1.41 g/cm3
PSA 47.89000 LogP 1.65950
Solubility N/A Melting Point 85 °C
Formula C9H6FNO3 Boiling Point 333.4 °C at 760 mmHg
Molecular Weight 195.15 Flash Point 155.5 °C
Transport Information 2206 Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 321309-30-2 (6-FLUORO-4H-1,3-BENZODIOXIN-8-YL ISOCYANATE) Hazard Symbols ToxicT
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;

 

4H-1,3-Benzodioxin,6-fluoro-8-isocyanato- 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

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