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| CAS No.: | 78887-39-5 |
|---|---|
| Name: | 3-Acetamidophenylboronic acid |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C8H10BNO3 |
| Molecular Weight: | 178.983 |
| Synonyms: | Benzeneboronicacid, m-acetamido- (6CI);Boronic acid, [3-(acetylamino)phenyl]- (9CI);(3-(Acetylamino)phenyl)boronic acid;3-Acetamidobenzeneboronic acid;3-Acetanilideboronic acid;3-N-Acetylaminophenylboronic acid;N-Acetyl-3-aminobenzeneboronic acid; |
| Density: | 1.23 g/cm3 |
| Melting Point: | 135 °C(lit.) |
| Appearance: | off-white to pale brown powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25-36-26 |
| PSA: | 69.56000 |
| LogP: | -0.60220 |
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Specification
The 3-Acetamidophenylboronic acid , with cas registry number of 78887-39-5, is a kind of (1)Amines ; (2)blocks ; (3)Boronic acids ; (4)Amino ; (5)Aryl ; (6)Organoborons. It is also called Boronic acid, (3-(acetylamino)phenyl)- . Its IUPAC name and systematic name are all called (3-acetamidophenyl)boronic acid .
Physical properties of 3-Acetamidophenylboronic acid are: (1) ACD/LogP: 0.45 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 0.45 ; (4) ACD/LogD (pH 7.4): 0.36 ; (5) ACD/BCF (pH 5.5): 1.3 ; (6) ACD/BCF (pH 7.4): 1.05 ; (7) ACD/KOC (pH 5.5): 41.92 ; (8) ACD/KOC (pH 7.4): 34.04 ; (9) #H bond acceptors: 4 ; (10) #H bond donors: 3 ; (11) #Freely Rotating Bonds: 4 ; (12) Index of Refraction: 1.553 ; (13) Molar Refractivity: 46.31 cm3 ; (14) Molar Volume: 144.6 cm3 ; (15) Surface Tension: 49.4 dyne/cm ; (16) Density: 1.23 g/cm3.
Uses of 3-Acetamidophenylboronic acid : This chemical is used to prepare other chemicals in organic synthesis. Here is a example.
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This reaction is a kind of Reduction. In the progress, the reagent of BH3 * Me2S and the solvent of tetrahydrofuran are used. The reaction time is about 6 hours at the temperature of 60 ℃. The yield is about 71.6%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. So, when you use it, wear suitable protective clothing, avoid contact with skin and eyes, and do not breathe dust. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. This chemical should be stored in refrigerator at the temperature of +4°C.
You can still convert the following datas into molecular structure:
(1) SMILES:O=C(Nc1cccc(c1)B(O)O)C;
(2) InChI:InChI=1/C8H10BNO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11);
(3) InChIKey:IBTSWKLSEOGJGJ-UHFFFAOYAY