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| Name |
Boronic acid,B-[3-chloro-4-[(dimethylamino)carbonyl]phenyl]- |
EINECS | N/A |
| CAS No. | 850589-47-8 | Density | 1.33 g/cm3 |
| PSA | 60.77000 | LogP | -0.27840 |
| Solubility | N/A | Melting Point |
126-132℃ |
| Formula | C9H11BClNO3 | Boiling Point | 454.1 °C at 760 mmHg |
| Molecular Weight | 227.455 | Flash Point | 228.5 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
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Hazard Symbols |
 Xi
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| Synonyms |
Boronicacid, [3-chloro-4-[(dimethylamino)carbonyl]phenyl]- (9CI);(3-Chloro-4-(dimethylaminocarbonyl)phenyl)boronic acid;[3-Chloro-4-(dimethylcarbamoylcarbonyl)phenyl]boronic acid; |
Boronic acid,B-[3-chloro-4-[(dimethylamino)carbonyl]phenyl]- Specification
The systematic name of Boronic acid,B-[3-chloro-4-[(dimethylamino)carbonyl]phenyl]- is [3-chloro-4-(dimethylcarbamoyl)phenyl]boronic acid. With the CAS registry number 850589-47-8, it is also named as [3-Chloro-4-(dimethylcarbamoylcarbonyl)phenyl]boronic acid. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C9H11BClNO3 and its molecular weight is 227.45.
The other characteristics of Boronic acid,B-[3-chloro-4-[(dimethylamino)carbonyl]phenyl]- can be summarized as: (1)ACD/LogP: 0.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.88; (4)ACD/LogD (pH 7.4): 0.12; (5)#H bond acceptors: 4; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 60.77 Å2; (9)Index of Refraction: 1.569; (10)Molar Refractivity: 55.99 cm3; (11)Molar Volume: 170.9 cm3; (12)Polarizability: 22.19×10-24cm3; (13)Surface Tension: 51.9 dyne/cm; (14)Density: 1.33 g/cm3; (15)Flash Point: 228.5 °C; (16)Enthalpy of Vaporization: 75.2 kJ/mol; (17)Boiling Point: 454.1 °C at 760 mmHg; (18)Vapour Pressure: 4.88E-09 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: B(c1ccc(c(c1)Cl)C(=O)N(C)C)(O)O
(2)InChI: InChI=1/C9H11BClNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
(3)InChIKey: FRYXYHGYFIBOQR-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C9H11BClNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
(5)Std. InChIKey: FRYXYHGYFIBOQR-UHFFFAOYSA-N
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