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| CAS No.: | 860034-11-3 |
|---|---|
| Name: | 4-BROMO-2-NITROPHENYLBORONIC ACID |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H5BBrNO4 |
| Molecular Weight: | 245.825 |
| Synonyms: | 4-Bromo-2-nitrophenylboronic acid; |
| EINECS: | 200-258-5 |
| Density: | 1.9±0.1 g/cm3 |
| Melting Point: | 274-276 °C(Solv: acetonitrile (75-05-8); ethyl acetate (141-78-6)) |
| Boiling Point: | 399.8±52.0 °C at 760 mmHg |
| Flash Point: | 195.6±30.7 °C |
| PSA: | 86.28000 |
| LogP: | 0.56030 |
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- Total:25 Page 1 of 1 1
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Specification
The Boronic acid, (4-bromo-2-nitrophenyl)-, with the CAS registry number 860034-11-3, is also known as 4-Bromo-2-nitrophenylboronic acid. This chemical's molecular formula is C6H5BBrNO4 and molecular weight is 245.82. What's more, both its IUPAC name and systematic name are the same which is called (4-Bromo-2-nitrophenyl)boronic acid.
Physical properties about Boronic acid, (4-bromo-2-nitrophenyl)- are: (1)ACD/LogP: 1.89±0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 16.10; (6)ACD/BCF (pH 7.4): 10.12; (7)ACD/KOC (pH 5.5): 253.81; (8)ACD/KOC (pH 7.4): 159.59; (9)#H bond acceptors: 5; (10)#H bond donors: 2 ; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 86.28 Å2; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 47.0±0.4 cm3; (15)Molar Volume: 132.2±5.0 cm3; (16)Polarizability: 18.6±0.5×10-24cm3; (17)Surface Tension: 68.1±5.0 dyne/cm; (18)Density: 1.9±0.1 g/cm3; (19)Flash Point: 195.6±30.7 °C; (20)Enthalpy of Vaporization: 68.6±3.0 kJ/mol; (21)Boiling Point: 399.8±52.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: B(c1ccc(cc1[N+](=O)[O-])Br)(O)O
(2) InChI: InChI=1S/C6H5BBrNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3,10-11H
(3) InChIKey: QGDNYVAPNJFOMO-UHFFFAOYSA-N