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87199-17-5

Basic Information
CAS No.: 87199-17-5
Name: 4-Formylphenylboronic acid
Molecular Structure:
Molecular Structure of 87199-17-5 (4-Formylphenylboronic acid)
Formula: C7H7BO3
Molecular Weight: 149.94
Synonyms: Boronic acid, (4-formylphenyl)-;(4-formylphenyl)boronic acid;(4-formylphenyl) Boronic acid;4-Formylphenyl Boronic Acid;4-Formylbenzeneboronic acid;4-(dihydroxyboryl)benzaldehyde;
EINECS: 438-670-5
Density: 1.244 g/cm3
Melting Point: 237-242 °C(lit.)
Boiling Point: 347.584 °C at 760 mmHg
Flash Point: 164.013 °C
Solubility: Slightly Soluble in water.
Appearance: white to light yellow crystal powder
Hazard Symbols: CorrosiveC,IrritantXi
Risk Codes: 34-36/37/38
Safety: 22-26-36/37/39-45-37/39-36
Transport Information: UN 1759 8/PG 3
PSA: 57.53000
LogP: -0.82110
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Specification

The 4-Formylphenylboronic acid is an organic compound with the formula C7H7BO3. The IUPAC name of this chemical is (4-formylphenyl)boronic acid. With the CAS registry number 87199-17-5, it is also named as Boronic acid, (4-formylphenyl)-. The product's categories are Aldehyde; Aldehydes; Blocks; Boronic Acids; Boronic Acid Series; Boron, Nitrile, Thio & TM-Cpds; Carbonyl Compounds; Substituted Boronic Acids; Pharmacetical; Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acids; Boronic Acid; Aryl; Organoborons; B (Classes of Boron Compounds); Chiral Chemicals; Boronic Acids & Esters; Phenyls & Phenyl-Het. Besides, it is a white to light yellow crystal powder, which should be stored in a closed and dry place.

Physical properties about 4-Formylphenylboronic acid are: (1)ACD/LogP: 0.51; (2)ACD/LogD (pH 5.5): 0.506; (3)ACD/LogD (pH 7.4): 0.183; (4)ACD/BCF (pH 5.5): 1.423; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 44.622; (7)ACD/KOC (pH 7.4): 21.187; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 57.53 Å2; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 38.257 cm3; (14)Molar Volume: 120.525 cm3; (15)Polarizability: 15.166×10-24cm3; (16)Surface Tension: 49.006 dyne/cm; (17)Density: 1.244 g/cm3; (18)Flash Point: 164.013 °C; (19)Enthalpy of Vaporization: 62.462 kJ/mol; (20)Boiling Point: 347.584 °C at 760 mmHg.

Uses of 4-Formylphenylboronic acid: it can be used to produce 4-iodo-benzaldehyde at temperature of 81 °C. It will need reagent NIS and solvent acetonitrile with reaction time of 14 hours. The yield is about 94%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection and do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)C=O)(O)O
(2)InChI: InChI=1/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
(3)InChIKey: VXWBQOJISHAKKM-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
(5)Std. InChIKey: VXWBQOJISHAKKM-UHFFFAOYSA-N