Name: 3-Carboxy-4-fluorophenylboronic acid
SKU: 872460-12-3

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Basic Information

Molecular Structure:
CAS No.:	872460-12-3
Name:	3-Carboxy-4-fluorophenylboronic acid

Formula:	C₇H₆BFO₄
Molecular Weight:	183.932
Synonyms:	3-Carboxy-4-fluorophenylboronicacid;5-(Dihydroxyboryl)-2-fluorobenzoic acid;[4-Fluoro-3-carboxyphenyl]boronic acid;5-(dihydroxyboranyl)-2-fluorobenzoic acid;3-Carboxy-4-fluorobenzeneboronic acid;5-Borono-2-fluorobenzoic acid;Benzoic acid, 5-borono-2-fluoro-;
Density:	1.49 g/cm³
Melting Point:	217-219 °C
Boiling Point:	412.6 °C at 760 mmHg
Flash Point:	203.3 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	77.76000
LogP:	-0.79630

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Specification

The 3-Carboxy-4-fluorophenylboronic acid, with the CAS registry number 872460-12-3, has the systematic name of 5-(dihydroxyboranyl)-2-fluorobenzoic acid. It belongs to the following product categories: Blocks; Boronic Acids; Carboxes; Fluoro Compounds; Aryl; Organoborons. And the molecular formula of the chemical is C₇H₆BFO₄.

The characteristics of 3-Carboxy-4-fluorophenylboronic acid are as followings: (1)ACD/LogP: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.4; (4)ACD/LogD (pH 7.4): -1.93; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 39.67 cm³; (15)Molar Volume: 122.7 cm³; (16)Polarizability: 15.72×10^-24cm³; (17)Surface Tension: 58.5 dyne/cm; (18)Density: 1.49 g/cm³; (19)Flash Point: 203.3 °C; (20)Enthalpy of Vaporization: 70.14 kJ/mol; (21)Boiling Point: 412.6 °C at 760 mmHg; (22)Vapour Pressure: 1.51E-07 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1F)B(O)O
(2)InChI: InChI=1/C7H6BFO4/c9-6-2-1-4(8(12)13)3-5(6)7(10)11/h1-3,12-13H,(H,10,11)
(3)InChIKey: DGORTXQWDDXSIQ-UHFFFAOYAA