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CAS No.: | 840481-82-5 |
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Name: | Benzonitrile, 3-bromo-2-fluoro- (9CI) |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H3BrFN |
Molecular Weight: | 200.01 |
Synonyms: | 3-Bromo-2-fluorobenzonitrile; |
Density: | 1.695 g/cm3 |
Melting Point: | 37-40 °C |
Boiling Point: | 221.869 °C at 760 mmHg |
Flash Point: | 87.983 °C |
Hazard Symbols: | Xi |
PSA: | 23.79000 |
LogP: | 2.45988 |
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The IUPAC name of 3-Bromo-2-fluorobenzonitrile is 3-bromo-2-fluorobenzonitrile. With the CAS registry number 840481-82-5, it is also named as Benzonitrile, 3-bromo-2-fluoro- (9CI). The product's categories are Fluoro; Bromine Compounds; Fluorine Compounds; Nitriles. In addition, its molecular formula is C7H3BrFN and molecular weight is 200.01.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.34; (4)ACD/LogD (pH 7.4): 2.34; (5)ACD/BCF (pH 5.5): 35.382; (6)ACD/BCF (pH 7.4): 35.382; (7)ACD/KOC (pH 5.5): 446.922; (8)ACD/KOC (pH 7.4): 446.922; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 23.79 Å2; (13)Index of Refraction: 1.578; (14)Molar Refractivity: 39.154 cm3; (15)Molar Volume: 118.033 cm3; (16)Polarizability: 15.522×10-24cm3; (17)Surface Tension: 48.465 dyne/cm; (18)Density: 1.695 g/cm3; (19)Flash Point: 87.983 °C; (20)Melting Point: 37-40 °C; (21)Enthalpy of Vaporization: 45.832 kJ/mol; (22)Boiling Point: 221.869 °C at 760 mmHg; (23)Vapour Pressure: 0.105 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(c(c(c1)Br)F)C#N
(2)InChI: InChI=1/C7H3BrFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
(3)InChIKey: AMKVZJOQZLIOSL-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H3BrFN/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
(5)Std. InChIKey: AMKVZJOQZLIOSL-UHFFFAOYSA-N