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| CAS No.: | 175883-60-0 |
|---|---|
| Name: | 3-Chloro-4-methoxyphenylboronic acid |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C7H8BClO3 |
| Molecular Weight: | 186.403 |
| Synonyms: | Boronicacid, (3-chloro-4-methoxyphenyl)- (9CI);3-Chloro-4-methoxyphenylboronic acid;(3-Chloro-4-methoxyphenyl)boronic acid;boronic acid, B-(3-chloro-4-methoxyphenyl)-; |
| Density: | 1.32 g/cm3 |
| Melting Point: | 238-242 °C(lit.) |
| Boiling Point: | 344.8 °C at 760 mmHg |
| Flash Point: | 162.3 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 49.69000 |
| LogP: | 0.02840 |
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Specification
The Boronic acid,B-(3-chloro-4-methoxyphenyl)-, with the CAS registry number 175883-60-0, has the systematic name of (3-chloro-4-methoxyphenyl)boronic acid. It belongs to the product following categories: Blocks; BoronicAcids; Boronic acid; Aryl; Boronic Acids; Boronic Acids and Derivatives; Boronic Acids. And the molecular formula of the chemical is C7H8BClO3.
The characteristics of Boronic acid,B-(3-chloro-4-methoxyphenyl)- are as followings: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 1.94; (5)ACD/BCF (pH 5.5): 21.19; (6)ACD/BCF (pH 7.4): 16.42; (7)ACD/KOC (pH 5.5): 309.34; (8)ACD/KOC (pH 7.4): 239.72; (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)Polarizability: 17.63×10-24cm3; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.32 g/cm3; (19)Flash Point: 162.3 °C; (20)Enthalpy of Vaporization: 62.14 kJ/mol; (21)Boiling Point: 344.8 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-05 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 gloves and eye/face protection, 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: Clc1cc(ccc1OC)B(O)O
(2)InChI: InChI=1/C7H8BClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
(3)InChIKey: VUTJHOWRPUPHIG-UHFFFAOYAB