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| CAS No.: | 42601-04-7 |
|---|---|
| Name: | 3,4-Difluorophenyl isocyanate |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H3F2NO |
| Molecular Weight: | 155.104 |
| Synonyms: | 1,2-Difluoro-4-(isocyanato)benzene;3,4-Difluoro-1-isocyanatobenzene;3,4-Difluorophenyl isocyanate; |
| Density: | 1.24 g/cm3 |
| Boiling Point: | 186.4 °C at 760 mmHg |
| Flash Point: | 58.9 °C |
| Appearance: | yellow liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 29.43000 |
| LogP: | 1.93210 |
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Specification
The 3,4-Difluorophenyl isocyanate, with the CAS registry number 42601-04-7, is also known as 3,4-Difluorophenyl isocyanate. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C7H3F2NO and molecular weight is 155.01827. Its IUPAC name is called 1,2-difluoro-4-isocyanatobenzene.
Physical properties of 3,4-Difluorophenyl isocyanate: (1)ACD/LogP: 2.96; (2)ACD/LogD (pH 5.5): 2.96; (3)ACD/LogD (pH 7.4): 2.96; (4)ACD/BCF (pH 5.5): 104.54; (5)ACD/BCF (pH 7.4): 104.54; (6)ACD/KOC (pH 5.5): 970.56; (7)ACD/KOC (pH 7.4): 970.56; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.488; (11)Molar Refractivity: 35.9 cm3; (12)Molar Volume: 124.4 cm3; (13)Surface Tension: 31.8 dyne/cm; (14)Density: 1.24 g/cm3; (15)Flash Point: 58.9 °C; (16)Enthalpy of Vaporization: 42.26 kJ/mol; (17)Boiling Point: 186.4 °C at 760 mmHg; (18)Vapour Pressure: 0.665 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. In addition, this chemical that at low levels cause damage to health. It is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1N=C=O)F)F
(2)InChI: InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
(3)InChIKey: YBWJVFMNWMLZEN-UHFFFAOYSA-N