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874289-58-4

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Basic Information
CAS No.: 874289-58-4
Name: 2-FLUORO-5-(METHOXYCARBAMOYL)BENZENEBORONIC ACID
Molecular Structure:
Molecular Structure of 874289-58-4 (2-FLUORO-5-(METHOXYCARBAMOYL)BENZENEBORONIC ACID)
Formula: C8H9BFNO4
Molecular Weight: 212.97
Synonyms: Boronicacid, [2-fluoro-5-[(methoxyamino)carbonyl]phenyl]- (9CI);
Density: 1.36 g/cm3
Melting Point: 122-124
Hazard Symbols: Xi
PSA: 78.79000
LogP: -0.81240
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Specification

The Boronic acid,B-[2-fluoro-5-[(methoxyamino)carbonyl]phenyl]- has CAS registry number 874289-58-4. This chemical's molecular formula is C8H9BFNO4 and molecular weight is 212.97. What's more, its systematic name is [2-fluoro-5-(methoxycarbamoyl)phenyl]boronic acid.

Physical properties of Boronic acid,B-[2-fluoro-5-[(methoxyamino)carbonyl]phenyl]- are: (1)ACD/LogP: 1.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.47; (4)ACD/LogD (pH 7.4): 1.24; (5)#H bond acceptors: 5; (6)#H bond donors: 3; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 78.79 Å2; (9)Index of Refraction: 1.531; (10)Molar Refractivity: 48.16 cm3; (11)Molar Volume: 155.6 cm3; (12)Polarizability: 19.09×10-24cm3; (13)Surface Tension: 48.7 dyne/cm; (14)Density: 1.36 g/cm3.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1cc(ccc1F)C(=O)NOC)(O)O
(2)Std. InChI: InChI=1S/C8H9BFNO4/c1-15-11-8(12)5-2-3-7(10)6(4-5)9(13)14/h2-4,13-14H,1H3,(H,11,12)
(3)Std. InChIKey: BICVNGATAFRLPE-UHFFFAOYSA-N