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| CAS No.: | 871329-54-3 |
|---|---|
| Name: | 4-TERT-BUTYL-3-NITROBENZENEBORONIC ACID |
| Molecular Structure: | |
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| Formula: | C10H14BNO4 |
| Molecular Weight: | 223.03 |
| Synonyms: | Boronicacid, [4-(1,1-dimethylethyl)-3-nitrophenyl]- (9CI); |
| Density: | 1.2 g/cm3 |
| Melting Point: | 52-54 °C |
| Boiling Point: | 375.3 °C at 760 mmHg |
| Flash Point: | 180.8 °C |
| Hazard Symbols: |
 Xi
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| PSA: | 86.28000 |
| LogP: | 1.09530 |
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Specification
The Boronic acid,B-[4-(1,1-dimethylethyl)-3-nitrophenyl]- is an organic compound with the formula C10H14BNO4. The systematic name of this chemical is (4-tert-butyl-3-nitro-phenyl)boronic acid. With the CAS registry number 871329-54-3, it is also named as 4-Tert-butyl-3-nitrobenzeneboronic acid. The product's categories are Blocks; BoronicAcids; NitroCompounds.
Physical properties about Boronic acid,B-[4-(1,1-dimethylethyl)-3-nitrophenyl]- are: (1)ACD/LogP: 3.01; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 2.56; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 5; (7)Polar Surface Area: 86.28 Å2; (8)Index of Refraction: 1.538; (9)Molar Refractivity: 57.84 cm3; (10)Molar Volume: 184.7 cm3; (11)Polarizability: 22.93×10-24cm3; (12)Surface Tension: 46.9 dyne/cm; (13)Density: 1.2 g/cm3; (14)Flash Point: 180.8 °C; (15)Enthalpy of Vaporization: 65.7 kJ/mol; (16)Boiling Point: 375.3 °C at 760 mmHg; (17)Vapour Pressure: 2.67E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(c(c1)[N+](=O)[O-])C(C)(C)C)(O)O
(2)InChI: InChI=1/C10H14BNO4/c1-10(2,3)8-5-4-7(11(13)14)6-9(8)12(15)16/h4-6,13-14H,1-3H3
(3)InChIKey: JDDLCTBTDFIGGM-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H14BNO4/c1-10(2,3)8-5-4-7(11(13)14)6-9(8)12(15)16/h4-6,13-14H,1-3H3
(5)Std. InChIKey: JDDLCTBTDFIGGM-UHFFFAOYSA-N