3-Bromo-2-fluorobenzonitrile supplier

Name
Benzonitrile, 3-bromo-2-fluoro- (9CI)
EINECS
CAS No. 840481-82-5
Article Data2
CAS DataBase
Density 1.695 g/cm³
Solubility
Melting Point 37-40 °C
Formula C₇H₃BrFN
Boiling Point 221.869 °C at 760 mmHg
Molecular Weight 200.01
Flash Point 87.983 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 3-Bromo-2-fluorobenzonitrile;
PSA 23.79000
LogP 2.45988

3-Bromo-2-fluorobenzonitrile Specification

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

Product Name

Benzonitrile, 3-bromo-2-fluoro- (9CI)

3-Bromo-2-fluorobenzonitrile Specification

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