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468718-30-1

Basic Information
CAS No.: 468718-30-1
Name: 5-CYANO-2-FLUOROBENZENEBORONIC ACID
Molecular Structure:
Molecular Structure of 468718-30-1 (5-CYANO-2-FLUOROBENZENEBORONIC ACID)
Formula: C7H5BFNO2
Molecular Weight: 164.932
Synonyms: Boronicacid, (5-cyano-2-fluorophenyl)- (9CI);(5-Cyano-2-fluorophenyl)boronic acid;
Density: 1.35 g/cm3
Melting Point: 300 °C
Boiling Point: 351.3 °C at 760 mmHg
Flash Point: 166.2 °C
Risk Codes: 20/21/22-36/37/38
Safety: 26-36/37/39
PSA: 64.25000
LogP: -0.62282
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  • 5-cyano-2-fluorophenylboronic acid

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    5-cyano-2-fluorophenylboronic acid

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Specification

The systematic name of 5-Cyano-2-fluorophenylboronic acid is (5-Cyano-2-fluorophenyl)boronic acid. With the CAS registry number 468718-30-1, it is also named as 5-Cyano-2-fluorobenzeneboronic acid. The product's categories are Halide; blocks; BoronicAcids; Carboxes; FluoroCompounds; Boronic Acid; Aryl; Organoborons. In addition, its molecular formula is C7H5BFNO2 and its molecular weight is 164.93. Besides, this chemical should be kept cold.

The other characteristics of 5-Cyano-2-fluorophenylboronic acid can be summarized as: (1)ACD/LogP: 1.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.05; (4)ACD/LogD (pH 7.4): 0.5; (5)ACD/BCF (pH 5.5): 3.69; (6)ACD/BCF (pH 7.4): 1.02; (7)ACD/KOC (pH 5.5): 87.74; (8) ACD/KOC (pH 7.4): 24.38; (9)H bond acceptors: 3; (10)H bond donors: 2; (11)Freely Rotating Bonds: 3; (12)Polar Surface Area: 42.25 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 37.96 cm3; (15)Molar Volume: 121.9 cm3; (16)Polarizability: 15.05×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.35 g/cm3; (19)Flash Point: 166.2 °C; (20)Melting Point: 300 °C; (21)Enthalpy of Vaporization: 62.89 kJ/mol; (22)Boiling Point: 351.3 °C at 760 mmHg; (23)Vapour Pressure: 1.55E-05 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. And the product is also irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:Fc1ccc(C#N)cc1B(O)O
(2)InChI:InChI=1/C7H5BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H
(3)InChIKey:ITCSMTHUTFTXLE-UHFFFAOYAJ
(4)Std. InChI:InChI=1S/C7H5BFNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3,11-12H
(5)Std. InChIKey:ITCSMTHUTFTXLE-UHFFFAOYSA-N