-
Name
3-Fluoro-5-methoxybenzonitrile
- EINECS
- CAS No. 439280-18-9
- Article Data3
- CAS DataBase
- Density 1.186 g/cm3
- Solubility
- Melting Point 98-100 °C
- Formula C8H6FNO
- Boiling Point 203.498 °C at 760 mmHg
- Molecular Weight 151.14
- Flash Point 76.873 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols Xi
- Synonyms Benzonitrile, 3-fluoro-5-methoxy-;
- PSA 33.02000
- LogP 1.70598
3-Fluoro-5-methoxybenzonitrile Specification
The 3-Fluoro-5-methoxybenzonitrile, with the CAS registry number 439280-18-9, is also known as Benzonitrile, 3-fluoro-5-methoxy-. It belongs to the product categories of Blocks; Carboxes; Fluoro Compounds; Aromatic Nitriles. This chemical's molecular formula is C8H6FNO and molecular weight is 151.14. What's more, its systematic name is 3-Fluoro-5-methoxybenzonitrile. In addition, this chemical may cause inflammation to the skin or other mucous membranes. Besides, this chemical must be kept in cold storage.
Physical properties about 3-Fluoro-5-methoxybenzonitrile are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 123; (8)ACD/KOC (pH 7.4): 123; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 33.02 Å2; (13)Index of Refraction: 1.505; (14)Molar Refractivity: 37.798 cm3; (15)Molar Volume: 127.396 cm3; (16)Polarizability: 14.984×10-24 cm3; (17)Surface Tension: 39.308 dyne/cm; (18)Density: 1.186 g/cm3; (19)Flash Point: 76.873 °C; (20)Enthalpy of Vaporization: 43.972 kJ/mol; (21)Boiling Point: 203.498 °C at 760 mmHg; (22)Vapour Pressure: 0.277 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1cc(C#N)cc(OC)c1
(2) InChI: InChI=1/C8H6FNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3
(3) InChIKey: GWZXPLKMHPCXDE-UHFFFAOYAN
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