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Benzene,1-fluoro-4-(isocyanatomethyl)-

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Name

Benzene,1-fluoro-4-(isocyanatomethyl)-

EINECS N/A
CAS No. 132740-43-3 Density 1.09 g/cm3
PSA 29.43000 LogP 1.66150
Solubility N/A Melting Point N/A
Formula C8H6FNO Boiling Point 205 °C at 760 mmHg
Molecular Weight 151.14 Flash Point 74.7 °C
Transport Information UN 2206 Appearance colorless liquid
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 132740-43-3 (4-FLUOROBENZYL ISOCYANATE) Hazard Symbols HarmfulXn
Synonyms

1-Fluoro-4-isocyanatomethylbenzene;4-Fluorobenzyl isocyanate;4-Fluorophenylmethyl isocyanate;p-Fluorobenzylisocyanate;

Article Data 13

Benzene,1-fluoro-4-(isocyanatomethyl)- Specification

The Benzene, 1-fluoro-4-(isocyanatomethyl)-, with the CAS registry number 132740-43-3, is also known as 4-Fluorobenzyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C8H6FNO and molecular weight is 151.14. What's more, its IUPAC name is 1-Fluoro-4-(isocyanatomethyl)benzene. In addition, it must be stored in airtight containers under Argon and placed in a dry, cool place.

Physical properties about Benzene, 1-fluoro-4-(isocyanatomethyl)- are: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 61.69; (6)ACD/BCF (pH 7.4): 61.69; (7)ACD/KOC (pH 5.5): 665.35; (8)ACD/KOC (pH 7.4): 665.35; (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: 1.502; (14)Molar Refractivity: 40.63 cm3; (15)Molar Volume: 137.5 cm3; (16)Polarizability: 16.11×10-24 cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 74.7 °C; (20)Enthalpy of Vaporization: 44.12 kJ/mol; (21)Boiling Point: 205 °C at 760 mmHg; (22)Vapour Pressure: 0.256 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(cc1)C/N=C=O
(2) InChI: InChI=1/C8H6FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
(3) InChIKey: HHSIWJYERNCLKQ-UHFFFAOYAR

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