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CAS No.: | 89694-48-4 |
---|---|
Name: | 5-Chloro-2-methoxyphenylboronic acid |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C7H8BClO3 |
Molecular Weight: | 186.403 |
Synonyms: | Benzeneboronicacid, 5-chloro-2-methoxy- (7CI);Boronic acid, (5-chloro-2-methoxyphenyl)-(9CI);2-Methoxy-5-chlorophenylboronic acid;3-Chloro-6-methoxyphenylboronicacid;[5-Chloro-2-(methyloxy)phenyl]boronic acid; |
EINECS: | 618-292-9 |
Density: | 1.32 g/cm3 |
Melting Point: | 134-141 ºC(lit.) |
Boiling Point: | 360.2 ºC at 760 mmHg |
Flash Point: | 171.6 ºC |
Appearance: | Off White Powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 49.69000 |
LogP: | 0.02840 |
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The 5-Chloro-2-methoxyphenylboronic acid, with the CAS registry number 89694-48-4, is also known as 5-Chloro-2-methoxybenzeneboronic acid. It belongs to the product categories of Blocks; BoronicAcids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Boronic Acid; Alkoxy; Aryl; Organoborons;B (Classes of Boron Compounds); Boronic Acids; Boronic Acids & Esters; Phenyls & Phenyl-Het; Benzene Derivatives; Boronic Acids; Boronic Acids and Derivatives. This chemical's molecular formula is C7H8BClO3 and molecular weight is 186.40. What's more, both its IUPAC name and systematic name are the same which is called (5-Chloro-2-methoxyphenyl)boronic acid. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 5-Chloro-2-methoxyphenylboronic acid are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 1.97; (5)ACD/BCF (pH 5.5): 27.01; (6)ACD/BCF (pH 7.4): 16.35; (7)ACD/KOC (pH 5.5): 367.51; (8)ACD/KOC (pH 7.4): 222.48; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 27.69 Å2; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 44.48 cm3; (15)Molar Volume: 140.7 cm3; (16)Surface Tension: 46.5 dyne/cm; (17)Density: 1.32 g/cm3; (18)Flash Point: 171.6 °C; (19)Enthalpy of Vaporization: 63.92 kJ/mol; (20)Boiling Point: 360.2 °C at 760 mmHg; (21)Vapour Pressure: 8.15E-06 mmHg at 25 °C.
Preparation of 5-Chloro-2-methoxyphenylboronic acid: this chemical can be prepared by Dihydroxy-(2-methoxy-phenyl)-borane. This reaction needs reagent 1,3-dichloro-5,5-dimethylhydantoin and solvents acetonitrile, H2O at temperature of 60 °C. The yield is 84 %.
When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(OC)c(B(O)O)c1
(2) InChI: InChI=1S/C7H8BClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
(3) InChIKey: FMBVAOHFMSQDGT-UHFFFAOYSA-N