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CAS No.: | 89694-45-1 |
---|---|
Name: | 5-BROMO-2-METHOXYPHENYLBORONIC ACID |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C7H8BBrO3 |
Molecular Weight: | 230.854 |
Synonyms: | Benzeneboronicacid, 5-bromo-2-methoxy- (6CI,7CI);Boronic acid, (5-bromo-2-methoxyphenyl)-(9CI);3-Bromo-6-methoxyphenylboronic acid;5-Bromo-2-methoxybenzeneboronicacid;5-Bromo-2-methoxyphenylboronic acid; |
Density: | 1.61g/cm3 |
Melting Point: | 130-135 °C(lit.) |
Boiling Point: | 378.4 °C at 760 mmHg |
Flash Point: | 182.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 49.69000 |
LogP: | 0.13750 |
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The Boronic acid,B-(5-bromo-2-methoxyphenyl)-, with CAS registry number 89694-45-1, belongs to the following product categories: (1)Blocks; (2)Bromides; (3)Boronic Acids; (4)Boronic Acids and Derivatives; (5)Aryl. It has the systematic name of (5-bromo-2-methoxyphenyl)boronic acid. And the chemical formula of this chemical is C7H8BBrO3.
Physical properties of Boronic acid,B-(5-bromo-2-methoxyphenyl)-: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 49.43; (6)ACD/BCF (pH 7.4): 29.92; (7)ACD/KOC (pH 5.5): 566.44; (8)ACD/KOC (pH 7.4): 342.9; (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: 1.578; (14)Molar Refractivity: 47.37 cm3; (15)Molar Volume: 142.6 cm3; (16)Polarizability: 18.78×10-24cm3; (17)Surface Tension: 51.1 dyne/cm; (18)Enthalpy of Vaporization: 66.07 kJ/mol; (19)Vapour Pressure: 2.11E-06 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
The Boronic acid,B-(5-bromo-2-methoxyphenyl)- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(OC)c(B(O)O)c1
(2)InChI: InChI=1/C7H8BBrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
(3)InChIKey: FVRLSHRAYPFXRQ-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H8BBrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
(5)Std. InChIKey: FVRLSHRAYPFXRQ-UHFFFAOYSA-N