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| CAS No.: | 850567-21-4 |
|---|---|
| Name: | 3-(N-ETHYLAMINOCARBONYL)BENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C9H12BNO3 |
| Molecular Weight: | 193.01 |
| Synonyms: | Boronicacid, [3-[(ethylamino)carbonyl]phenyl]- (9CI);[3-(Ethylcarbamoyl)phenyl]boronic acid;3-(N-Ethylaminocarbonyl)benzeneboronic acid; |
| Density: | 1.19 g/cm3 |
| Melting Point: | 106-116 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 69.56000 |
| LogP: | -0.49300 |
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Specification
The IUPAC name of Boronic acid,B-[3-[(ethylamino)carbonyl]phenyl]- is [3-(ethylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850567-21-4, it is also named as 3-(N-Ethylaminocarbonyl)benzeneboronic acid. The product's categories are Blocks; Boronic Acids. In addition, its molecular formula is C9H12BNO3 and its molecular weight is 193.01.
The other characteristics of Boronic acid,B-[3-[(ethylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.76; (4)ACD/LogD (pH 7.4): 0.64; (5)ACD/BCF (pH 5.5): 2.23; (6)ACD/BCF (pH 7.4): 1.69; (7)ACD/KOC (pH 5.5): 61.65; (8)ACD/KOC (pH 7.4): 46.7; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.545; (14)Molar Refractivity: 50.94 cm3; (15)Molar Volume: 161 cm3; (16)Polarizability: 20.19×10-24cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.19 g/cm3; (19)Melting Point: 106-116 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1cc(B(O)O)ccc1)NCC
(2)InChI: InChI=1/C9H12BNO3/c1-2-11-9(12)7-4-3-5-8(6-7)10(13)14/h3-6,13-14H,2H2,1H3,(H,11,12)
(3)InChIKey: WMMRKCBSJZVRRG-UHFFFAOYAK