CAS No.133059-44-6,4-Bromo-3-fluorobenzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	133059-44-6
Name:	4-Bromo-3-fluorobenzonitrile
Article Data:	3

Formula:	C₇H₃BrFN
Molecular Weight:	200.01
Synonyms:	3-Fluoro-4-bromobenzonitrile;
Density:	1.69 g/cm³
Melting Point:	54-58 °C
Boiling Point:	230.1 °C at 760 mmHg
Flash Point:	93 °C
Hazard Symbols:	T,Xn,Xi
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
PSA:	23.79000
LogP:	2.45988

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Specification

The Benzonitrile,4-bromo-3-fluoro-, with CAS registry number 133059-44-6, belongs to the following product category: Aromatic Nitriles. It has the systematic name of 4-bromo-3-fluorobenzonitrile. Besides this, it is also called 3-Fluoro-4-bromobenzonitrile. And the chemical formula of this chemical is C₇H₃BrFN.

Physical properties of Benzonitrile,4-bromo-3-fluoro-: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.97; (6)ACD/BCF (pH 7.4): 24.97; (7)ACD/KOC (pH 5.5): 348.27; (8)ACD/KOC (pH 7.4): 348.27; (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: 1.577; (14)Molar Refractivity: 39.15 cm³; (15)Molar Volume: 118 cm³; (16)Polarizability: 15.52×10^-24cm³; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.69 g/cm³; (19)Flash Point: 93 °C; (20)Enthalpy of Vaporization: 46.67 kJ/mol; (21)Boiling Point: 230.1 °C at 760 mmHg; (22)Vapour Pressure: 0.067 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzonitrile,4-bromo-3-fluoro- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Fc1cc(C#N)ccc1Br
(2)InChI: InChI=1/C7H3BrFN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
(3)InChIKey: QBKXYSXQKRNVRQ-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
(5)Std. InChIKey: QBKXYSXQKRNVRQ-UHFFFAOYSA-N