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CAS No.: | 397843-71-9 |
---|---|
Name: | (3-Phenylaminocarbonylphenyl)boronic acid |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C13H12BNO3 |
Molecular Weight: | 241.054 |
Synonyms: | Boronicacid, [3-[(phenylamino)carbonyl]phenyl]- (9CI); |
Density: | 1.281 g/cm3 |
Melting Point: | 250-260 °C |
Appearance: | yellow crystal powder |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 69.56000 |
LogP: | 0.69170 |
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This chemical is called Boronic acid, B-[3-[(phenylamino)carbonyl]phenyl]-, and its systematic name is [3-(phenylcarbamoyl)phenyl]boronic acid. With the molecular formula of C13H12BNO3, its molecular weight is 241.05. The CAS registry number of this chemical is 397843-71-9. Additionally, its product categories are Blocks; Boronic Acids; API intermediates.
Other characteristics of the Boronic acid, B-[3-[(phenylamino)carbonyl]phenyl]- can be summarised as followings: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 19.13; (6)ACD/BCF (pH 7.4): 15.08; (7)ACD/KOC (pH 5.5): 287.48; (8)ACD/KOC (pH 7.4): 226.64; (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: 1.623; (14)Molar Refractivity: 66.39 cm3; (15)Molar Volume: 188.2 cm3; (16)Polarizability: 26.32×10-24cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.28 g/cm3.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(Nc1ccccc1)c2cccc(B(O)O)c2
2.InChI: InChI=1/C13H12BNO3/c16-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(17)18/h1-9,17-18H,(H,15,16)
3.InChIKey: ZFEJFNWZHUMGRH-UHFFFAOYAS