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| CAS No.: | 108749-15-1 |
|---|---|
| Name: | 3-ACETAMIDO-5-CARBOXYBENZENEBORONIC ACID 98 |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C9H10BNO5 |
| Molecular Weight: | 222.993 |
| Synonyms: | 3-ACETAMIDO-5-CARBOXYBENZENEBORONIC ACID 98;3-Acetamido-5-carboxybenzeneboronic acid 98%;(3-Acetamido-5-carboxy)phenylboronic acid |
| Density: | 1.43 g/cm3 |
| Melting Point: | 240-243℃ |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 106.86000 |
| LogP: | -0.90400 |
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Specification
The Benzoic acid,3-acetamido-5-borono- (6CI) is an organic compound with the formula C9H10BNO5. The systematic name of this chemical is 3-acetamido-5-borono-benzoic acid. With the CAS registry number 108749-15-1, it is also named as 3-Acetamido-5-carboxybenzeneboronic acid 98%. The product's categories are Blocks; Boronic Acids.
The other characteristics of Benzoic acid,3-acetamido-5-borono- (6CI) can be summarized as: (1)ACD/LogP: 0.69; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 6; (4)#H bond donors: 4; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 106.86 Å2; (7)Index of Refraction: 1.593; (8)Molar Refractivity: 52.58 cm3; (9)Molar Volume: 155.1 cm3; (10)Polarizability: 20.84×10-24 cm3; (11)Surface Tension: 67 dyne/cm; (12)Density: 1.43 g/cm3.
People can use the following data to convert to the molecule structure.
1. SMILES:B(c1cc(cc(c1)NC(=O)C)C(=O)O)(O)O
2. InChI:InChI=1/C9H10BNO5/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15)16/h2-4,15-16H,1H3,(H,11,12)(H,13,14)
3. InChIKey:JXYOFLNJWCEEBS-UHFFFAOYAY
4. Std. InChI:InChI=1S/C9H10BNO5/c1-5(12)11-8-3-6(9(13)14)2-7(4-8)10(15)16/h2-4,15-16H,1H3,(H,11,12)(H,13,14)
5. Std. InChIKey:JXYOFLNJWCEEBS-UHFFFAOYSA-N