-
Name
3-Fluorobenzyl cyanide
- EINECS 207-918-2
- CAS No. 10036-43-8
- Article Data14
- CAS DataBase
- Density 1.127 g/cm3
- Solubility
- Melting Point
- Formula C8H6FN
- Boiling Point 226.8 °C at 760 mmHg
- Molecular Weight 135.141
- Flash Point 83.1 °C
- Transport Information
- Appearance
- Safety
-
Risk Codes
Xn:Harmful;
-
Molecular Structure
- Hazard Symbols R20/21/22:; R36/37/38:;
- Synonyms 3-Fluorophenylacetonitrile;
- PSA 23.79000
- LogP 1.89178
3-Fluorobenzyl cyanide Specification
This chemical is called 3-Fluorobenzyl cyanide, and its systematic name is (3-fluorophenyl)acetonitrile. With the molecular formula of C8H6FN, its molecular weight is 135.14. The CAS registry number of this chemical is 10036-43-8.
Other characteristics of the 3-Fluorobenzyl cyanide can be summarised as followings: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.5; (5)ACD/BCF (pH 5.5): 8.14; (6)ACD/BCF (pH 7.4): 8.14; (7)ACD/KOC (pH 5.5): 156.09; (8)ACD/KOC (pH 7.4): 156.09; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.507; (14)Molar Refractivity: 35.7 cm3; (15)Molar Volume: 119.8 cm3; (16)Polarizability: 14.15×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.127 g/cm3; (19)Flash Point: 83.1 °C; (20)Enthalpy of Vaporization: 46.34 kJ/mol; (21)Boiling Point: 226.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0802 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Fc1cc(ccc1)CC#N
2.InChI: InChI=1/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
3.InChIKey: DEJPYROXSVVWIE-UHFFFAOYAE
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