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CAS No.: | 850589-52-5 |
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Name: | (4-AMINOCARBONYL-3-CHLORO)BENZENEBORONIC ACID |
Molecular Structure: | |
Formula: | C7H7BClNO3 |
Molecular Weight: | 199.401 |
Synonyms: | Boronicacid, [4-(aminocarbonyl)-3-chlorophenyl]- (9CI);(4-(Aminocarbonyl)-3-chlorophenyl)boronic acid;4-Carbamoyl-3-chlorophenylboronicacid;[3-Chloro-4-carbamoylphenyl]boronic acid; |
Density: | 1.47 g/cm3 |
Melting Point: | 152-158 °C |
Boiling Point: | 399.6 °C at 760 mmHg |
Flash Point: | 195.5 °C |
Hazard Symbols: | Xi |
PSA: | 83.55000 |
LogP: | -0.18100 |
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The systematic name of Boronic acid,B-[4-(aminocarbonyl)-3-chlorophenyl]- is (4-carbamoyl-3-chloro-phenyl)boronic acid. With the CAS registry number 850589-52-5, it is also named as [3-Chloro-4-carbamoylphenyl]boronic acid. The product's categories are Blocks; Boronic Acids; Carboxes. In addition, its molecular formula is C7H7BClNO3 and its molecular weight is 199.4.
The other characteristics of Boronic acid,B-[4-(aminocarbonyl)-3-chlorophenyl]- can be summarized as: (1)ACD/LogP: 0.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)#H bond acceptors: 4; (5)#H bond donors: 4; (6)#Freely Rotating Bonds: 4; (7)Polar Surface Area: 83.55 Å2; (8)Index of Refraction: 1.602; (9)Molar Refractivity: 46.48 cm3; (10)Molar Volume: 135.3 cm3; (11)Polarizability: 18.42×10-24cm3; (12)Surface Tension: 63.5 dyne/cm; (13)Density: 1.47 g/cm3; (14)Flash Point: 195.5 °C; (15)Melting Point: 152-158 °C; (16)Enthalpy of Vaporization: 68.59 kJ/mol; (17)Boiling Point: 399.6 °C at 760 mmHg; (18)Vapour Pressure: 4.19E-07 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)(O)O
(2)InChI: InChI=1/C7H7BClNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
(3)InChIKey: ZARZNNIZDSRQFA-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C7H7BClNO3/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,12-13H,(H2,10,11)
(5)Std. InChIKey: ZARZNNIZDSRQFA-UHFFFAOYSA-N