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CAS No.: | 313546-18-8 |
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Name: | 2-METHYL-4-CYANOPHENYLBORONIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H8BNO2 |
Molecular Weight: | 160.968 |
Synonyms: | (4-Cyano-2-methylphenyl)boronic acid;2-Methyl-4-cyanophenylboronic acid;Boronicacid, (4-cyano-2-methylphenyl)- (9CI); |
Density: | 1.209 g/cm3 |
Melting Point: | 280 ºC |
Boiling Point: | 376.106 °C at 760 mmHg |
Flash Point: | 181.263 °C |
PSA: | 64.25000 |
LogP: | -0.45352 |
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The Boronic acid,B-(4-cyano-2-methylphenyl)-, with the CAS registry number 313546-18-8, is also known as 2-Methyl-4-cyanophenylboronic acid. It belongs to the product categories of Aryl; Boronic Acids and Derivatives. This chemical's molecular formula is C8H8BNO2 and molecular weight is 160.9656. What's more, its systematic name is (4-Cyano-2-methylphenyl)boronic acid.
Physical properties about Boronic acid,B-(4-cyano-2-methylphenyl)- are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 8; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 152; (8)ACD/KOC (pH 7.4): 82; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 64.25 Å2; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 42.479 cm3; (15)Molar Volume: 133.115 cm3; (16)Polarizability: 16.84×10-24 cm3; (17)Surface Tension: 52.102 dyne/cm; (18)Density: 1.209 g/cm3; (19)Flash Point: 181.263 °C; (20)Enthalpy of Vaporization: 65.795 kJ/mol; (21)Boiling Point: 376.106 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1ccc(cc1C)C#N
(2) InChI: InChI=1/C8H8BNO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,11-12H,1H3
(3) InChIKey: RGCVYEOTYJCNOS-UHFFFAOYAE