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| CAS No.: | 850568-41-1 |
|---|---|
| Name: | (4-ACETAMIDOMETHYLPHENYL)BORONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H12BNO3 |
| Molecular Weight: | 193.01 |
| Synonyms: | [4-((Acetylamino)methyl)phenyl]boronic acid;Boronicacid, [4-[(acetylamino)methyl]phenyl]- (9CI);4-(Acetamidomethyl)phenylboronicacid; |
| Density: | 1.19 g/cm3 |
| Melting Point: | 278-280 °C |
| PSA: | 69.56000 |
| LogP: | -0.60660 |
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Specification
The Boronic acid,B-[4-[(acetylamino)methyl]phenyl]-, with the CAS registry number 850568-41-1, is also known as 4-(Acetamidomethyl)benzeneboronic acid. This chemical's molecular formula is C9H12BNO3 and molecular weight is 193.01. What's more, its systematic name is called {4-[(Acetylamino)methyl]phenyl}boronic acid. This chemical should be kept cold.
Physical properties about Boronic acid,B-[4-[(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): 0.09; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 27.41; (8) ACD/KOC (pH 7.4): 25.86; (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: 278-280 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OB(O)c1ccc(CNC(C)=O)cc1
(2) InChI: InChI=1/C9H12BNO3/c1-7(12)11-6-8-2-4-9(5-3-8)10(13)14/h2-5,13-14H,6H2,1H3,(H,11,12)
(3) InChIKey: ZMJVNKSOLIUBKO-UHFFFAOYAT