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CAS No.: | 851335-07-4 |
---|---|
Name: | 4-Carboxy-2-fluorobenzeneboronic acid |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C7H6BFO4 |
Molecular Weight: | 183.932 |
Synonyms: | 4-Carboxy-2-fluorobenzeneboronic acid;Benzoic acid, 4-borono-3-fluoro-;3,4-Difluorobenzophenone;4-Borono-3-fluorobenzoic acid; |
Density: | 1.49 g/cm3 |
Boiling Point: | 402.6 °C at 760 mmHg |
Flash Point: | 197.3 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 77.76000 |
LogP: | -0.79630 |
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The systematic name of Benzoic acid,4-borono-3-fluoro- (9CI) is 4-(dihydroxyboranyl)-3-fluorobenzoic acid. With the CAS registry number 851335-07-4, it is also named as 4-Borono-3-fluorobenzoic acid. The product's categories are Blocks; Boronic Acids; Carboxes; Aryl; Organoborons. In addition, its molecular formula is C7H6BFO4 and its molecular weight is 183.9295.
The other characteristics of Benzoic acid,4-borono-3-fluoro- (9CI) can be summarized as: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.59; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 77.76 Å2; (11)Index of Refraction: 1.559; (12)Molar Refractivity: 39.67 cm3; (13)Molar Volume: 122.7 cm3; (14)Polarizability: 15.72×10-24cm3; (15)Surface Tension: 58.5 dyne/cm; (16)Density: 1.49 g/cm3; (17)Flash Point: 197.3 °C; (18)Enthalpy of Vaporization: 68.94 kJ/mol; (19)Boiling Point: 402.6 °C at 760 mmHg; (20)Vapour Pressure: 3.33E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: OB(O)c1ccc(cc1F)C(O)=O
(2)InChI: InChI=1/C7H6BFO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
(3)InChIKey: TVNVDRMGOOLVOX-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H6BFO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,12-13H,(H,10,11)
(5)Std. InChIKey: TVNVDRMGOOLVOX-UHFFFAOYSA-N