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| CAS No.: | 361543-99-9 |
|---|---|
| Name: | (2,6-DIMETHYL-4-METHOXYPHENYL)BORONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H13BO3 |
| Molecular Weight: | 180.011 |
| Synonyms: | Boronicacid, (4-methoxy-2,6-dimethylphenyl)- (9CI);(2,6-Dimethyl-4-methoxyphenyl)boronic acid;4-Methoxy-2,6-dimethylphenylboronicacid; |
| Density: | 1.11 g/cm3 |
| Melting Point: | 168-172 °C |
| Boiling Point: | 346.3 °C at 760 mmHg |
| Flash Point: | 163.2 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 49.69000 |
| LogP: | -0.00820 |
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Specification
The 2,6-Dimethyl-4-methoxyphenylboronic acid is an organic compound with the formula C9H13BO3. The IUPAC name of this chemical is (4-methoxy-2,6-dimethylphenyl)boronic acid. With the CAS registry number 361543-99-9, it is also named as boronic acid, B-(4-methoxy-2,6-dimethylphenyl)-. The product's categories are Blocks; Boronic Acids. In addition, the molecular weight is 180.01.
The other characteristics of 2,6-Dimethyl-4-methoxyphenylboronic acid can be summarized as: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 27.69 Å2; (7)Index of Refraction: 1.517; (8)Molar Refractivity: 48.89 cm3; (9)Molar Volume: 161.5 cm3; (10)Polarizability: 19.38×10-24 cm3; (11)Surface Tension: 40.2 dyne/cm; (12)Density: 1.11 g/cm3; (13)Flash Point: 163.2 °C; (14)Enthalpy of Vaporization: 62.32 kJ/mol; (15)Boiling Point: 346.3 °C at 760 mmHg; (16)Vapour Pressure: 2.2E-05 mmHg at 25°C; (17)Rotatable Bond Count: 2; (18)Exact Mass: 180.095775; (19)MonoIsotopic Mass: 180.095775; (20)Topological Polar Surface Area: 49.7; (21)Heavy Atom Count: 13; (22)Complexity: 151.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O(c1cc(c(c(c1)C)B(O)O)C)C
2. InChI:InChI=1/C9H13BO3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5,11-12H,1-3H3
3. InChIKey:UOSSBXMFWPYHEF-UHFFFAOYAL
4. Std. InChI:InChI=1S/C9H13BO3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5,11-12H,1-3H3
5. Std. InChIKey:UOSSBXMFWPYHEF-UHFFFAOYSA-N