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874289-17-5

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Basic Information
CAS No.: 874289-17-5
Name: 4-(BUTYLCARBAMOYL)-3-FLUOROBENZENEBORONIC ACID 98
Molecular Structure:
Molecular Structure of 874289-17-5 (4-(BUTYLCARBAMOYL)-3-FLUOROBENZENEBORONIC ACID 98)
Formula: C11H15BFNO3
Molecular Weight: 239.05
Synonyms: Boronicacid, [4-[(butylamino)carbonyl]-3-fluorophenyl]- (9CI);N-Butyl 4-borono-2-fluorobenzamide;
Density: 1.2 g/cm3
Melting Point: 130-133 °C
Hazard Symbols: IrritantXi
PSA: 69.56000
LogP: 0.42630
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Specification

The Boronic acid, B-[4-[(butylamino)carbonyl]-3-fluorophenyl]-, with the CAS registry number 874289-17-5, is also known as N-Butyl 4-borono-2-fluorobenzamide. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C11H15BFNO3 and molecular weight is 239.05. What's more, its systematic name is [4-(Butylcarbamoyl)-3-fluoro-phenyl]boronic acid. In addition, this chemical may cause inflammation to the skin or other mucous membranes. Besides, this chemical must be kept in cold storage.

Physical properties about Boronic acid, B-[4-[(butylamino)carbonyl]-3-fluorophenyl]- are: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.44; (4)ACD/LogD (pH 7.4): 0.96; (5)#H bond acceptors: 4; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 7; (8)Polar Surface Area: 69.56 Å2; (9)Index of Refraction: 1.519; (10)Molar Refractivity: 60.31 cm3; (11)Molar Volume: 198.4 cm3; (12)Polarizability: 23.91×10-24 cm3; (13)Surface Tension: 44 dyne/cm; (14)Density: 1.2 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccc(c(c1)F)C(=O)NCCCC)(O)O
(2) InChI: InChI=1/C11H15BFNO3/c1-2-3-6-14-11(15)9-5-4-8(12(16)17)7-10(9)13/h4-5,7,16-17H,2-3,6H2,1H3,(H,14,15)
(3) InChIKey: SIJLGEGFWPWWCS-UHFFFAOYAJ