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CAS No.: | 330793-45-8 |
---|---|
Name: | (4-PHENYLAMINOCARBONYLPHENYL)BORONIC ACID |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C13H12BNO3 |
Molecular Weight: | 241.054 |
Synonyms: | Boronicacid, [4-[(phenylamino)carbonyl]phenyl]- (9CI);4-(Anilinocarbonyl)phenylboronic acid;[4-(Phenylcarbamoyl)phenyl]boronic acid;[4-[(Phenylamino)carbonyl]phenyl]boronic acid; |
Density: | 1.281 g/cm3 |
Melting Point: | 210-216 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 69.56000 |
LogP: | 0.69170 |
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The Boronicacid, B-[4-[(phenylamino)carbonyl]phenyl]-, with the CAS registry number 330793-45-8, is also known as 4-(Anilinocarbonyl)phenylboronic acid. It belongs to the product categories of Blocks; Boronic Acids. This chemical's molecular formula is C13H12BNO3 and molecular weight is 241.05. What's more, its systematic name is [4-(phenylcarbamoyl)phenyl]boronic acid.
Physical properties of Boronicacid, B-[4-[(phenylamino)carbonyl]phenyl]- are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 288; (8)ACD/KOC (pH 7.4): 259; (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: 1.623; (14)Molar Refractivity: 66.394 cm3; (15)Molar Volume: 188.202 cm3; (16)Polarizability: 26.321×10-24cm3; (17)Surface Tension: 57.063 dyne/cm; (18)Density: 1.281 g/cm3.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccccc1)c2ccc(cc2)B(O)O
(2)InChI: InChI=1S/C13H12BNO3/c16-13(15-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(17)18/h1-9,17-18H,(H,15,16)
(3)InChIKey: DAUSGSRIYCUJDK-UHFFFAOYSA-N