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CAS No.: | 175136-84-2 |
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Name: | 2-FLUOROBENZENE-1,3-DIACETONITRILE |
Molecular Structure: | |
Formula: | C10H7FN2 |
Molecular Weight: | 174.17 |
Synonyms: | 2-FLUOROBENZENE-1,3-DIACETONITRILE;2-[3-(CYANOMETHYL)-2-FLUOROPHENYL]ACETONITRILE;1,3-BIS(CYANOMETHYL)-2-FLUOROBENZENE;1,3-Bis(cyanomethyl)-2-fluorobenzene 97%;1,3-Bis(cyanomethyl)-2-fluorobenzene97%;2,2-(2-Fluoro-1,3-phenylene)diacetonitrile;2-[3-(CYANOMETHYL)-2-FLUOROPHENYL]ACETONITRILE 2-FLUOROBENZENE-1,3-DIACETONITRILE |
Density: | 1.192 g/cm3 |
Melting Point: | 75 °C |
Boiling Point: | 327.5 °C at 760 mmHg |
Flash Point: | 151.9 °C |
Hazard Symbols: | T |
Risk Codes: | 23/24/25 |
Safety: | 36/37/39-45 |
PSA: | 47.58000 |
LogP: | 1.95786 |
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This chemical is called 1,3-Benzenediacetonitrile, 2-fluoro-, and its systematic name is 2,2'-(2-fluorobenzene-1,3-diyl)diacetonitrile. With the molecular formula of C10H7FN2, its molecular weight is 174.17. The CAS registry number of this chemical is 175136-84-2.
Other characteristics of the 1,3-Benzenediacetonitrile, 2-fluoro- can be summarised as followings: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 2.12; (6)ACD/BCF (pH 7.4): 2.12; (7)ACD/KOC (pH 5.5): 59.55; (8)ACD/KOC (pH 7.4): 59.55; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.58 Å2; (13)Index of Refraction: 1.53; (14)Molar Refractivity: 45.17 cm3; (15)Molar Volume: 146 cm3; (16)Polarizability: 17.9×10-24cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.192 g/cm3; (19)Flash Point: 151.9 °C; (20)Enthalpy of Vaporization: 56.98 kJ/mol; (21)Boiling Point: 327.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000202 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is toxic by inhalation, in contact with skin and if swallowed. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: Fc1c(cccc1CC#N)CC#N
2.InChI: InChI=1/C10H7FN2/c11-10-8(4-6-12)2-1-3-9(10)5-7-13/h1-3H,4-5H2
3.InChIKey: JUBROZINNOMDLD-UHFFFAOYAQ