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| CAS No.: | 850568-42-2 |
|---|---|
| Name: | (3-ACETAMIDOMETHYL)BENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H12BNO3 |
| Molecular Weight: | 193.01 |
| Synonyms: | 3-[Acetamidomethyl]phenylboronicacid;Boronicacid, [3-[(acetylamino)methyl]phenyl]- (9CI);[3-[(Acetylamino)methyl]phenyl]boronic acid; |
| Density: | 1.19 g/cm3 |
| Melting Point: | 253-255 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 69.56000 |
| LogP: | -0.60660 |
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Specification
The Boronic acid,B-[3-[(acetylamino)methyl]phenyl]-, with the CAS registry number 850568-42-2, is also known as 3-[Acetamidomethyl]phenylboronicacid. It belongs to the product categories of Blocks; BoronicAcids. This chemical's molecular formula is C9H12BNO3 and molecular weight is 193.01. What's more, its systematic name is called {3-[(Acetylamino)methyl]phenyl}boronic acid.
Physical properties about Boronic acid,B-[3-[(acetylamino)methyl]phenyl]- are: (1) ACD/LogP: 0.11; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.11; (4) ACD/LogD (pH 7.4): 0.07; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 27.39; (8) ACD/KOC (pH 7.4): 24.85; (9) #H bond acceptors: 4; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 69.56 Å2; (13) Index of Refraction: 1.545; (14) Molar Refractivity: 50.94 cm3; (15) Molar Volume: 161 cm3; (16) Surface Tension: 47.8 dyne/cm; (17) Density: 1.19 g/cm3; (18) Melting Point: 253-255 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. And 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: OB(O)c1cccc(CNC(C)=O)c1
(2) InChI: InChI=1/C9H12BNO3/c1-7(12)11-6-8-3-2-4-9(5-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
(3) InChIKey: IXRGNMIMGAJHEG-UHFFFAOYAK